 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.12  20:28:29
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo 08Apr2002                  
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
 POTCAR:    PAW_PBE Ta 17Jan2003                  
 POTCAR:    PAW_PBE W 08Apr2002                   
 POTCAR:    PAW_PBE Mo 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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Nb_pv 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=           1  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ta 17Jan2003                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE W 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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE Mo 08Apr2002                  :
 energy of atom  1       EATOM= -217.5176
 kinetic energy error for atom=    0.0303 (will be added to EATOM!!)
  PAW_PBE Nb_pv 08Apr2002               :
 energy of atom  2       EATOM=-1043.3917
 kinetic energy error for atom=    0.0382 (will be added to EATOM!!)
  PAW_PBE Ta 17Jan2003                  :
 energy of atom  3       EATOM= -130.6506
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)
  PAW_PBE W 08Apr2002                   :
 energy of atom  4       EATOM= -204.6103
 kinetic energy error for atom=    0.0285 (will be added to EATOM!!)
 
 
 POSCAR: XYZ: Ta4W4Nb4Mo4                        
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      VASP found     45 degrees of freedom                                   |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|      this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|      The new definition is more consistent                                  |
|                                                                             |
 ----------------------------------------------------------------------------- 

 


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


 ion  position               nearest neighbor table
   1  0.323  0.762  0.777-   2 2.42  15 2.52   7 2.59  14 2.64  12 2.78   5 2.85   4 2.98   8 2.99
                            16 3.02   6 3.08   9 3.13   9 3.34
   2  0.985  0.644  0.888-   1 2.42   5 2.55   6 2.58  11 2.72  14 2.75  15 2.80  13 2.83  12 2.88
                            10 2.97   7 3.14   9 3.39
   3  0.771  0.197  0.380-   4 2.45  16 2.50   7 2.66   8 2.68  11 2.72  14 2.89   5 2.91   6 2.92
                            13 3.15  10 3.20  10 3.35
   4  0.423  0.057  0.437-   7 2.41   3 2.45  14 2.62   8 2.66  12 2.75   9 2.77  16 2.79   1 2.98
                            13 3.10  10 3.38
   5  0.074  0.489  0.537-  13 2.54   2 2.55  11 2.78  10 2.79   9 2.82   1 2.85  16 2.90   3 2.91
                            12 2.98   7 3.22   7 3.25  14 3.41
   6  0.023  0.003  0.059-   2 2.58  12 2.64  13 2.70  10 2.88  11 2.90   3 2.92   8 2.94   9 2.95
                             1 3.08   7 3.25   7 3.25   8 3.54  14 3.55
   7  0.077  0.991  0.559-   4 2.41   1 2.59   3 2.66  14 2.67   9 2.76  11 3.02  10 3.10   2 3.14
                            12 3.16   5 3.22   5 3.25   6 3.25   6 3.25
   8  0.570  0.038  0.054-   4 2.66   9 2.66   3 2.68  11 2.74  12 2.88   6 2.94   1 2.99  10 3.00
                            14 3.04  15 3.25  15 3.30  13 3.44   6 3.54
   9  0.315  0.246  0.806-   8 2.66  13 2.68  15 2.72   7 2.76   4 2.77   5 2.82   6 2.95  16 2.99
                            11 3.11   1 3.13   1 3.34  11 3.37   2 3.39
  10  0.788  0.709  0.299-  14 2.47  16 2.53  15 2.78   5 2.79   6 2.88   2 2.97   8 3.00   7 3.10
                             3 3.20  12 3.29  12 3.29   3 3.35   4 3.38  13 3.41
  11  0.795  0.282  0.791-  15 2.45   2 2.72   3 2.72   8 2.74   5 2.78   6 2.90   7 3.02  14 3.05
                            16 3.07   9 3.11   9 3.37  13 3.54
  12  0.288  0.728  0.205-  13 2.40   6 2.64  15 2.71  16 2.74   4 2.75   1 2.78   8 2.88   2 2.88
                             5 2.98   7 3.16  10 3.29  10 3.29
  13  0.176  0.374  0.175-  12 2.40   5 2.54   9 2.68   6 2.70   2 2.83  16 2.95  15 3.07   4 3.10
                             3 3.15  10 3.41   8 3.44  11 3.54
  14  0.700  0.844  0.645-  10 2.47   4 2.62   1 2.64   7 2.67   2 2.75   3 2.89  16 2.91  15 3.02
                             8 3.04  11 3.05   5 3.41   6 3.55
  15  0.574  0.534  0.969-  11 2.45   1 2.52  12 2.71   9 2.72  10 2.78   2 2.80  14 3.02  13 3.07
                            16 3.21   8 3.25   8 3.30  16 3.33
  16  0.517  0.478  0.460-   3 2.50  10 2.53  12 2.74   4 2.79   5 2.90  14 2.91  13 2.95   9 2.99
                             1 3.02  11 3.07  15 3.21  15 3.33
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     6.4626561000
  
  Lattice vectors:
  
 A1 = (   6.4626561000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.4626561000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.4626561000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .
 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     68
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3685
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4   4   4   4
 NGX,Y,Z   is equivalent  to a cutoff of   6.17,  6.17,  6.17 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  12.35, 12.35, 12.35 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  Mo4Nb4Ta4W4                             
 POSCAR =  XYZ: Ta4W4Nb4Mo4                        

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

 Electronic Relaxation 1
   ENCUT  =  224.6 eV  16.51 Ry    4.06 a.u.   7.90  7.90  7.90*2*pi/ulx,y,z
   ENINI  =  224.6     initial cutoff
   ENAUG  =  373.4 eV  augmentation charge cutoff
   NELM   =     50;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =     20    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     20    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   =      0    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 2.0000    time-step for ionic-motion
   TEIN   =  728.0    initial temperature
   TEBEG  = 1200.0;   TEEND  =1200.0 temperature during run
   SMASS  =   0.35    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.79E+14 period in steps = 40.00 mass=   0.111E-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 =  95.94 92.00180.95183.85
  Ionic Valenz
   ZVAL   =   6.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     112.0000    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 =    -1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  40

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.37E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.87       113.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.221058  2.307466 20.286066  1.490984
  Thomas-Fermi vector in A             =   2.356254
 
 Write flags
   LWAVE  =      T    write 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)


 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

 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



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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           12
 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)
 Fermi-smearing in eV        SIGMA  =   0.10


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


  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.32302643  0.76194000  0.77692219
   0.98478560  0.64439426  0.88810782
   0.77068713  0.19707705  0.37963702
   0.42338361  0.05704780  0.43737492
   0.07408854  0.48923809  0.53696035
   0.02325439  0.00283869  0.05895431
   0.07727180  0.99101493  0.55944261
   0.56993745  0.03759515  0.05357282
   0.31514494  0.24595001  0.80632907
   0.78825686  0.70949628  0.29870485
   0.79464943  0.28227410  0.79119318
   0.28755725  0.72762944  0.20485492
   0.17593179  0.37407522  0.17455380
   0.69984364  0.84442521  0.64474731
   0.57432592  0.53371711  0.96942050
   0.51670695  0.47751669  0.45970245
 
 position of ions in cartesian coordinates  (Angst):
   2.08760871  4.92415621  5.02098093
   6.36433069  4.16449850  5.73953542
   4.98068591  1.27364118  2.45346351
   2.73618270  0.36868030  2.82660369
   0.47880876  3.16177751  3.47019011
   0.15028516  0.01834546  0.38100143
   0.49938106  6.40458869  3.61548521
   3.68330974  0.24296450  0.34622273
   2.03667338  1.58949031  5.21102751
   5.09423301  4.58523045  1.93042670
   5.13554599  1.82424044  5.11320940
   1.85838361  4.70241883  1.32390692
   1.13698665  2.41751947  1.12808118
   4.52284879  5.45722976  4.16678011
   3.71167093  3.44923017  6.26503128
   3.33929934  3.08602612  2.97089886
 


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


 use seriel FFT for wavefunctions x direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1052

 maximum and minimum number of plane-waves per node :      1052     1052

 maximum number of plane-waves:      1052
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=    0   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  30 to avoid them
 WARNING: aliasing errors must be expected set NGY to  30 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  30 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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 on root node    34966. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        875. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :        325. kBytes
 
     INWAV:  cpu time    0.01: real time    0.01
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          846 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.274
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.06: real time    0.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.10: real time    0.10

 eigenvalue-minimisations  :   100
 total energy-change (2. order) :-0.1746459E+03  (-0.1463453E-03)
 number of electron     111.9999997 magnetization 
 augmentation part       25.2610943 magnetization 

 Broyden mixing:
  rms(total) = 0.18965E-02    rms(broyden)= 0.18860E-02
  rms(prec ) = 0.28136E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6587.18888290
  -Hartree energ DENC   =      -892.28929932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.35112388
  PAW double counting   =     15151.37652225   -14298.75568002
  entropy T*S    EENTRO =        -0.45644290
  eigenvalues    EBANDS =      -256.31217283
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.64594914 eV

  energy without entropy =     -174.18950624  energy(sigma->0) =     -174.41772769


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.03: real time    0.03
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.09

 eigenvalue-minimisations  :    75
 total energy-change (2. order) :-0.3412106E-06  (-0.4857746E-05)
 number of electron     111.9999997 magnetization 
 augmentation part       25.2610943 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6587.18888290
  -Hartree energ DENC   =      -892.28857199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.35120671
  PAW double counting   =     15151.88935621   -14299.26758533
  entropy T*S    EENTRO =        -0.45629652
  eigenvalues    EBANDS =      -256.31389271
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.64594948 eV

  energy without entropy =     -174.18965296  energy(sigma->0) =     -174.41780122


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.6630       2 -36.1565       3 -36.4983       4 -36.4260       5 -33.7840
       6 -33.9962       7 -33.8878       8 -34.1350       9 -35.0678      10 -34.5677
      11 -34.6646      12 -34.4446      13 -38.4673      14 -38.5501      15 -38.7243
      16 -38.9300
 
 
 
 E-fermi :   6.6745     XC(G=0): -12.6513     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6551      2.00000
      2     -24.5006      2.00000
      3     -24.4880      2.00000
      4     -24.4229      2.00000
      5     -24.3826      2.00000
      6     -24.3159      2.00000
      7     -24.2736      2.00000
      8     -24.2086      2.00000
      9     -24.1924      2.00000
     10     -24.1689      2.00000
     11     -24.1602      2.00000
     12     -24.0509      2.00000
     13      -1.3851      2.00000
     14       1.2931      2.00000
     15       1.4925      2.00000
     16       1.6254      2.00000
     17       1.7219      2.00000
     18       1.7368      2.00000
     19       1.9053      2.00000
     20       2.0576      2.00000
     21       2.1874      2.00000
     22       2.3026      2.00000
     23       2.4390      2.00000
     24       2.5768      2.00000
     25       2.7792      2.00000
     26       2.8678      2.00000
     27       2.9618      2.00000
     28       3.0152      2.00000
     29       3.0893      2.00000
     30       3.3094      2.00000
     31       3.3463      2.00000
     32       3.4965      2.00000
     33       3.6411      2.00000
     34       3.7101      2.00000
     35       3.8210      2.00000
     36       3.9551      2.00000
     37       4.0273      2.00000
     38       4.1648      2.00000
     39       4.3687      2.00000
     40       4.3949      2.00000
     41       4.4883      2.00000
     42       4.5998      2.00000
     43       4.6342      2.00000
     44       4.7247      2.00000
     45       4.9768      2.00000
     46       5.0007      2.00000
     47       5.1796      2.00000
     48       5.3433      1.99999
     49       5.4009      1.99999
     50       5.5300      1.99997
     51       5.6898      1.99985
     52       5.8296      1.99943
     53       6.0956      1.99262
     54       6.1259      1.99012
     55       6.3971      1.87193
     56       6.6341      1.19291
     57       6.7568      0.62178
     58       6.8997      0.20346
     59       6.9904      0.08999
     60       7.0957      0.03345
     61       7.3356      0.00334
     62       7.4825      0.00081
     63       7.5864      0.00030
     64       7.7636      0.00005
     65       7.9310      0.00001
     66       8.0414      0.00000
     67       8.1982      0.00000
     68       8.3982      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
 -7.275   0.014   0.012   0.007   0.001  -7.500   0.014   0.012
  0.014  -7.244   0.006  -0.008  -0.014   0.014  -7.468   0.005
  0.012   0.006  -7.255   0.007   0.006   0.012   0.005  -7.480
  0.007  -0.008   0.007  -7.260   0.006   0.007  -0.008   0.007
  0.001  -0.014   0.006   0.006  -7.285   0.001  -0.014   0.006
 -7.500   0.014   0.012   0.007   0.001  -7.714   0.014   0.012
  0.014  -7.468   0.005  -0.008  -0.014   0.014  -7.683   0.005
  0.012   0.005  -7.480   0.007   0.006   0.012   0.005  -7.695
  0.007  -0.008   0.007  -7.485   0.006   0.007  -0.008   0.007
  0.001  -0.014   0.006   0.006  -7.509   0.001  -0.014   0.006
  0.006  -0.008  -0.010  -0.009   0.002   0.006  -0.008  -0.011
  0.012  -0.015  -0.021  -0.018   0.003   0.012  -0.015  -0.021
 -0.035   0.016   0.004   0.002   0.003  -0.035   0.016   0.004
  0.002  -0.008   0.021  -0.036   0.001   0.002  -0.008   0.021
 -0.013   0.002   0.023   0.019  -0.040  -0.013   0.002   0.023
 -0.045   0.023   0.006   0.003   0.005  -0.045   0.023   0.006
  0.003  -0.011   0.028  -0.046   0.002   0.003  -0.011   0.028
 -0.016   0.003   0.029   0.026  -0.051  -0.016   0.003   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.302  -0.082   0.157   0.197  -0.152  -3.339   0.057  -0.158  -0.099   0.157   0.056  -0.015   0.031   0.012  -0.064   0.004
 -0.082   2.099  -0.261  -0.108   0.297   0.044  -3.008   0.329   0.126  -0.447   0.033  -0.002   0.034  -0.026   0.016  -0.008
  0.157  -0.261   2.601  -0.058   0.074  -0.161   0.331  -3.550   0.115   0.057  -0.020   0.014  -0.003  -0.076   0.001  -0.001
  0.197  -0.108  -0.058   2.486   0.289  -0.094   0.120   0.112  -3.529  -0.274   0.016   0.013   0.037  -0.036  -0.016  -0.004
 -0.152   0.297   0.074   0.289   2.558   0.162  -0.450   0.053  -0.286  -3.713   0.029  -0.014  -0.029   0.020  -0.045   0.004
 -3.339   0.044  -0.161  -0.094   0.162   5.350   0.108   0.164  -0.110  -0.110  -0.123   0.024  -0.001  -0.056   0.017  -0.015
  0.057  -3.008   0.331   0.120  -0.450   0.108   4.935  -0.380  -0.158   0.514  -0.137  -0.009  -0.040   0.021  -0.042   0.011
 -0.158   0.329  -3.550   0.112   0.053   0.164  -0.380   5.359  -0.126  -0.229  -0.018  -0.025   0.003   0.146  -0.012   0.003
 -0.099   0.126   0.115  -3.529  -0.286  -0.110  -0.158  -0.126   5.546   0.183   0.092  -0.024  -0.028   0.016  -0.001   0.005
  0.157  -0.447   0.057  -0.274  -3.713  -0.110   0.514  -0.229   0.183   5.695   0.188   0.020   0.008   0.011   0.035  -0.004
  0.056   0.033  -0.020   0.016   0.029  -0.123  -0.137  -0.018   0.092   0.188   2.085  -0.096  -0.014   0.039   0.037  -0.001
 -0.015  -0.002   0.014   0.013  -0.014   0.024  -0.009  -0.025  -0.024   0.020  -0.096   0.006  -0.001  -0.002   0.000   0.000
  0.031   0.034  -0.003   0.037  -0.029  -0.001  -0.040   0.003  -0.028   0.008  -0.014  -0.001   0.291  -0.004  -0.044  -0.032
  0.012  -0.026  -0.076  -0.036   0.020  -0.056   0.021   0.146   0.016   0.011   0.039  -0.002  -0.004   0.290   0.019  -0.000
 -0.064   0.016   0.001  -0.016  -0.045   0.017  -0.042  -0.012  -0.001   0.035   0.037   0.000  -0.044   0.019   0.300   0.004
  0.004  -0.008  -0.001  -0.004   0.004  -0.015   0.011   0.003   0.005  -0.004  -0.001   0.000  -0.032  -0.000   0.004   0.004
 -0.002   0.006   0.003   0.012  -0.003   0.007  -0.008  -0.007  -0.020   0.002  -0.002   0.000  -0.001  -0.031  -0.001   0.000
  0.014   0.002  -0.008  -0.007   0.019  -0.016   0.003   0.016   0.015  -0.030  -0.012  -0.000   0.004  -0.002  -0.030  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.07: real time    0.07
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.661E+02 0.373E+02 -.918E+01   0.684E+02 -.370E+02 0.845E+01   -.111E+01 -.536E+00 -.510E+00   0.917E-02 -.476E-03 -.333E-02
   0.458E+02 0.623E+02 -.512E+02   -.480E+02 -.636E+02 0.528E+02   0.144E+01 0.215E+01 -.978E+00   -.129E-04 -.778E-02 -.193E-02
   0.265E+02 -.595E+02 0.103E+02   -.245E+02 0.593E+02 -.959E+01   -.406E+00 0.111E+01 -.100E+00   -.100E-01 0.403E-02 -.176E-02
   -.377E+02 -.126E+02 -.674E+01   0.389E+02 0.133E+02 0.586E+01   -.303E+01 0.189E+01 0.213E+00   0.517E-02 0.627E-02 -.387E-02
   0.119E+02 0.709E+01 0.169E+02   -.124E+02 -.743E+01 -.176E+02   0.492E+00 0.935E-01 0.823E+00   0.760E-02 -.800E-02 -.996E-02
   -.310E+01 -.338E+02 -.706E+01   0.141E+01 0.366E+02 0.627E+01   0.163E+01 -.154E+01 0.731E+00   0.120E-02 0.119E-01 0.878E-02
   0.114E+02 -.858E+01 0.121E+02   -.173E+02 0.710E+01 -.119E+02   0.389E+01 -.435E+00 -.462E+00   0.645E-02 0.935E-02 -.832E-02
   0.219E+02 -.165E+02 0.236E+02   -.201E+02 0.141E+02 -.237E+02   -.916E+00 0.930E+00 -.641E+00   -.122E-01 0.117E-01 0.535E-02
   -.305E+02 -.399E+02 -.628E+01   0.301E+02 0.411E+02 0.674E+01   0.373E+00 0.499E+00 -.857E+00   0.715E-02 0.104E-02 -.809E-03
   0.270E+02 0.431E+02 0.236E+02   -.272E+02 -.430E+02 -.244E+02   0.928E+00 -.605E+00 -.179E+01   -.652E-02 -.349E-02 0.442E-02
   0.280E+02 -.294E+02 -.850E+01   -.271E+02 0.288E+02 0.802E+01   0.619E+00 -.112E+01 0.102E+01   -.650E-02 -.784E-03 -.277E-02
   -.341E+02 0.299E+02 -.934E+01   0.340E+02 -.295E+02 0.953E+01   0.901E+00 0.163E+01 0.161E+01   0.750E-02 -.251E-02 0.509E-02
   -.126E+02 -.170E+02 0.404E+02   0.123E+02 0.155E+02 -.416E+02   -.846E+00 -.146E+01 -.692E+00   0.780E-02 0.568E-03 0.626E-02
   0.425E+02 0.301E+02 -.916E+01   -.426E+02 -.303E+02 0.995E+01   -.578E+00 0.533E+00 0.158E+01   -.734E-02 0.139E-03 -.554E-02
   -.140E+02 0.188E+02 -.188E+02   0.141E+02 -.172E+02 0.193E+02   0.282E+00 -.119E+01 0.367E+00   -.610E-02 -.486E-02 0.353E-02
   -.212E+02 -.122E+02 -.156E+01   0.200E+02 0.122E+02 0.185E+01   0.622E+00 -.101E+01 0.578E+00   -.881E-03 -.414E-02 -.229E-02
 -----------------------------------------------------------------------------------------------
   -.429E+01 -.962E+00 -.890E+00   -.639E-13 0.142E-13 -.320E-13   0.429E+01 0.952E+00 0.896E+00   0.247E-02 0.129E-01 -.714E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.08761      4.92416      5.02098         1.178627     -0.263064     -1.239734
      6.36433      4.16450      5.73954        -0.702126      0.827596      0.542402
      4.98069      1.27364      2.45346         1.635839      0.848502      0.576967
      2.73618      0.36868      2.82660        -1.875050      2.640710     -0.671753
      0.47881      3.16178      3.47019        -0.036249     -0.256367      0.149131
      0.15029      0.01835      0.38100        -0.060515      1.250046     -0.051764
      0.49938      6.40459      3.61549        -2.077942     -1.903667     -0.223700
      3.68331      0.24296      0.34622         0.904703     -1.474252     -0.791925
      2.03667      1.58949      5.21103        -0.005383      1.715772     -0.399657
      5.09423      4.58523      1.93043         0.709565     -0.468402     -2.548296
      5.13555      1.82424      5.11321         1.558462     -1.709338      0.540049
      1.85838      4.70242      1.32391         0.792008      2.033557      1.816142
      1.13699      2.41752      1.12808        -1.189339     -2.968212     -1.846043
      4.52285      5.45723      4.16678        -0.702175      0.330297      2.364001
      3.71167      3.44923      6.26503         0.430456      0.382272      0.917293
      3.33930      3.08603      2.97090        -0.560288     -0.982830      0.865931
 -----------------------------------------------------------------------------------
    total drift:                                0.000594      0.002620     -0.000956


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -174.64594948 eV

  energy  without entropy=     -174.18965296  energy(sigma->0) =     -174.41780122
 


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -174.645949  see above
  kinetic energy EKIN   =         1.447594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  746.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.001022
  ---------------------------------------------------
  total energy   ETOTAL =      -173.197334 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
     LOOP+:  cpu time    0.37: real time    0.37


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.06: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.10: real time    0.10

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.5454666E-01  (-0.2960599E+00)
 number of electron     111.9999994 magnetization 
 augmentation part       25.2570968 magnetization 

  free energy =  -0.174700495799E+03  energy without entropy=  -0.174243351398E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.13: real time    0.13

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2153886E-01  (-0.2521272E-01)
 number of electron     111.9999994 magnetization 
 augmentation part       25.2585013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.3455  0.9065

  free energy =  -0.174722034657E+03  energy without entropy=  -0.174265491672E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.13: real time    0.13

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.9465092E-03  (-0.2198206E-02)
 number of electron     111.9999994 magnetization 
 augmentation part       25.2582082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.3330  0.9041  0.9041

  free energy =  -0.174722981166E+03  energy without entropy=  -0.174266334240E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.12: real time    0.12

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1579938E-03  (-0.3953341E-03)
 number of electron     111.9999994 magnetization 
 augmentation part       25.2585988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9848
  0.3852  0.6036  1.4751  1.4751

  free energy =  -0.174723139160E+03  energy without entropy=  -0.174266610506E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   155
 total energy-change (2. order) : 0.7103271E-04  (-0.1176213E-03)
 number of electron     111.9999994 magnetization 
 augmentation part       25.2588517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0228
  1.7077  1.7077  0.3639  0.6115  0.7232

  free energy =  -0.174723068128E+03  energy without entropy=  -0.174266586150E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   101
 total energy-change (2. order) :-0.1424732E-04  (-0.3852309E-04)
 number of electron     111.9999994 magnetization 
 augmentation part       25.2588517 magnetization 

  free energy =  -0.174723082375E+03  energy without entropy=  -0.174266628162E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -174.72308237 eV

  energy  without entropy=     -174.26662816  energy(sigma->0) =     -174.49485527
 
 d Force = 0.7696461E-01[ 0.709E-01, 0.831E-01]  d Energy = 0.7713290E-01-0.168E-03
 d Force = 0.3703493E+00[ 0.267E+00, 0.473E+00]  d Ewald  = 0.3702608E+00 0.884E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -174.723082  see above
  kinetic energy EKIN   =         1.538203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  793.33 K)
  nose potential ES     =        -0.021716
  nose kinetic   EPS    =         0.008581
  ---------------------------------------------------
  total energy   ETOTAL =      -173.198015 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.028 BETA= 0.000
     LOOP+:  cpu time    0.83: real time    0.85


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.12: real time    0.12

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8641685E-01  (-0.2133845E-02)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2596126 magnetization 

  free energy =  -0.174809484973E+03  energy without entropy=  -0.174353538104E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   171
 total energy-change (2. order) :-0.1723923E-02  (-0.1900033E-02)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2558084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9828
  2.1083  1.4080  0.3696  0.5205  0.9397  0.7667  0.7667

  free energy =  -0.174811208896E+03  energy without entropy=  -0.174355255837E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.10: real time    0.10

 eigenvalue-minimisations  :   138
 total energy-change (2. order) : 0.9509102E-04  (-0.1210073E-03)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2556350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  2.1723  1.3086  0.5505  0.5505  1.0117  0.4949  0.7522  0.7522

  free energy =  -0.174811113805E+03  energy without entropy=  -0.174355258034E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3675376E-04  (-0.4657461E-04)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2556350 magnetization 

  free energy =  -0.174811150559E+03  energy without entropy=  -0.174355284994E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -174.81115056 eV

  energy  without entropy=     -174.35528499  energy(sigma->0) =     -174.58321778
 
 d Force = 0.8749022E-01[ 0.810E-01, 0.940E-01]  d Energy = 0.8806818E-01-0.578E-03
 d Force = 0.2236793E+00[ 0.118E+00, 0.329E+00]  d Ewald  = 0.2236039E+00 0.754E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -174.811151  see above
  kinetic energy EKIN   =         1.653490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  852.79 K)
  nose potential ES     =        -0.062909
  nose kinetic   EPS    =         0.021270
  ---------------------------------------------------
  total energy   ETOTAL =      -173.199300 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    0.57: real time    0.58


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.13: real time    0.13

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.9734791E-01  (-0.1161927E-02)
 number of electron     111.9999982 magnetization 
 augmentation part       25.2529694 magnetization 

  free energy =  -0.174908461714E+03  energy without entropy=  -0.174454074922E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2561643E-03  (-0.3777824E-03)
 number of electron     111.9999982 magnetization 
 augmentation part       25.2526135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9977
  2.3086  1.1129  1.1129  1.2547  1.2547  0.3233  0.8502  0.6211  0.6211  0.5179

  free energy =  -0.174908717878E+03  energy without entropy=  -0.174454348899E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   109
 total energy-change (2. order) :-0.1266068E-04  (-0.5091206E-04)
 number of electron     111.9999982 magnetization 
 augmentation part       25.2526135 magnetization 

  free energy =  -0.174908730539E+03  energy without entropy=  -0.174454372019E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.05: real time    0.05
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -174.90873054 eV

  energy  without entropy=     -174.45437202  energy(sigma->0) =     -174.68155128
 
 d Force = 0.9724110E-01[ 0.908E-01, 0.104E+00]  d Energy = 0.9757998E-01-0.339E-03
 d Force = 0.7233695E-01[-0.364E-01, 0.181E+00]  d Ewald  = 0.7227686E-01 0.601E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -174.908731  see above
  kinetic energy EKIN   =         1.792930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  924.71 K)
  nose potential ES     =        -0.120727
  nose kinetic   EPS    =         0.036032
  ---------------------------------------------------
  total energy   ETOTAL =      -173.200497 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    0.47: real time    0.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1051829E+00  (-0.1581999E-02)
 number of electron     111.9999979 magnetization 
 augmentation part       25.2501456 magnetization 

  free energy =  -0.175013900749E+03  energy without entropy=  -0.174561854728E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   179
 total energy-change (2. order) :-0.3346817E-03  (-0.4015238E-03)
 number of electron     111.9999979 magnetization 
 augmentation part       25.2492100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9882
  2.2923  1.2723  1.2723  1.1586  1.1586  0.8696  0.8696  0.4036  0.6844  0.6844
  0.6529  0.5393

  free energy =  -0.175014235431E+03  energy without entropy=  -0.174562125495E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   114
 total energy-change (2. order) :-0.4526505E-04  (-0.6859500E-04)
 number of electron     111.9999979 magnetization 
 augmentation part       25.2492100 magnetization 

  free energy =  -0.175014280696E+03  energy without entropy=  -0.174562167991E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.01428070 eV

  energy  without entropy=     -174.56216799  energy(sigma->0) =     -174.78822434
 
 d Force = 0.1058856E+00[ 0.987E-01, 0.113E+00]  d Energy = 0.1055502E+00 0.335E-03
 d Force =-0.8540596E-01[-0.198E+00, 0.274E-01]  d Ewald  =-0.8544640E-01 0.404E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.014281  see above
  kinetic energy EKIN   =         1.955168
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1008.38 K)
  nose potential ES     =        -0.191727
  nose kinetic   EPS    =         0.049665
  ---------------------------------------------------
  total energy   ETOTAL =      -173.201175 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    0.49: real time    0.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1112415E+00  (-0.1321355E-02)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2454868 magnetization 

  free energy =  -0.175125476900E+03  energy without entropy=  -0.174676507990E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   179
 total energy-change (2. order) :-0.3684060E-03  (-0.4291222E-03)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2449950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9920
  2.3360  1.3669  1.3669  1.1982  1.1982  0.9978  0.9978  0.7223  0.7223  0.4531
  0.6058  0.6058  0.5348  0.7812

  free energy =  -0.175125845306E+03  energy without entropy=  -0.174676938933E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.4823461E-04  (-0.6417570E-04)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2449950 magnetization 

  free energy =  -0.175125893541E+03  energy without entropy=  -0.174676982719E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.05: real time    0.05
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.12589354 eV

  energy  without entropy=     -174.67698272  energy(sigma->0) =     -174.90143813
 
 d Force = 0.1120812E+00[ 0.104E+00, 0.120E+00]  d Energy = 0.1116128E+00 0.468E-03
 d Force =-0.2508655E+00[-0.368E+00,-0.133E+00]  d Ewald  =-0.2508827E+00 0.172E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.125894  see above
  kinetic energy EKIN   =         2.136683
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1102.00 K)
  nose potential ES     =        -0.271899
  nose kinetic   EPS    =         0.059250
  ---------------------------------------------------
  total energy   ETOTAL =      -173.201860 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    0.48: real time    0.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1150447E+00  (-0.1458862E-02)
 number of electron     111.9999998 magnetization 
 augmentation part       25.2417664 magnetization 

  free energy =  -0.175240889967E+03  energy without entropy=  -0.174796366862E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3299175E-03  (-0.3934367E-03)
 number of electron     111.9999998 magnetization 
 augmentation part       25.2404625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0038
  2.3016  1.4631  1.4631  1.1330  1.1330  1.2542  1.2542  0.7460  0.7460  0.9070
  0.4809  0.6172  0.6172  0.5343  0.7292  0.6811

  free energy =  -0.175241219884E+03  energy without entropy=  -0.174796699338E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   113
 total energy-change (2. order) :-0.4937741E-04  (-0.6897068E-04)
 number of electron     111.9999998 magnetization 
 augmentation part       25.2404625 magnetization 

  free energy =  -0.175241269262E+03  energy without entropy=  -0.174796761842E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.24126926 eV

  energy  without entropy=     -174.79676184  energy(sigma->0) =     -175.01901555
 
 d Force = 0.1154713E+00[ 0.106E+00, 0.125E+00]  d Energy = 0.1153757E+00 0.956E-04
 d Force =-0.4238109E+00[-0.546E+00,-0.301E+00]  d Ewald  =-0.4238076E+00-0.326E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.241269  see above
  kinetic energy EKIN   =         2.332367
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1202.93 K)
  nose potential ES     =        -0.356761
  nose kinetic   EPS    =         0.062627
  ---------------------------------------------------
  total energy   ETOTAL =      -173.203036 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.01: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    0.49: real time    0.50


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1163031E+00  (-0.1375249E-02)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2369567 magnetization 

  free energy =  -0.175357522939E+03  energy without entropy=  -0.174918560556E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   171
 total energy-change (2. order) :-0.2474833E-03  (-0.3153496E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2362148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0050
  2.3481  1.5473  1.5473  1.1832  1.1832  1.3527  1.3527  0.6727  0.6727  0.9076
  0.9076  0.8271  0.4788  0.6166  0.6166  0.5349  0.6608  0.6806

  free energy =  -0.175357770423E+03  energy without entropy=  -0.174918750206E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.09

 eigenvalue-minimisations  :   110
 total energy-change (2. order) :-0.4713048E-04  (-0.5880785E-04)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2362148 magnetization 

  free energy =  -0.175357817553E+03  energy without entropy=  -0.174918886951E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.35781755 eV

  energy  without entropy=     -174.91888695  energy(sigma->0) =     -175.13835225
 
 d Force = 0.1163442E+00[ 0.107E+00, 0.126E+00]  d Energy = 0.1165483E+00-0.204E-03
 d Force =-0.6029020E+00[-0.730E+00,-0.475E+00]  d Ewald  =-0.6028729E+00-0.291E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.357818  see above
  kinetic energy EKIN   =         2.535863
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1307.88 K)
  nose potential ES     =        -0.441483
  nose kinetic   EPS    =         0.058837
  ---------------------------------------------------
  total energy   ETOTAL =      -173.204602 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.012
     LOOP+:  cpu time    0.52: real time    0.54


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1144959E+00  (-0.1131649E-02)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2327603 magnetization 

  free energy =  -0.175472266368E+03  energy without entropy=  -0.175040252097E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.2575657E-03  (-0.3288262E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2314132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  2.3793  1.5740  1.5740  1.3256  1.3256  1.3823  1.3823  0.6422  0.6422  1.0524
  1.0524  0.7636  0.7636  0.8577  0.4347  0.6220  0.6220  0.6831  0.5482  0.5350

  free energy =  -0.175472523933E+03  energy without entropy=  -0.175040514953E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   113
 total energy-change (2. order) :-0.5216884E-04  (-0.6746660E-04)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2314132 magnetization 

  free energy =  -0.175472576102E+03  energy without entropy=  -0.175040538183E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.47257610 eV

  energy  without entropy=     -175.04053818  energy(sigma->0) =     -175.25655714
 
 d Force = 0.1146405E+00[ 0.104E+00, 0.125E+00]  d Energy = 0.1147585E+00-0.118E-03
 d Force =-0.7861189E+00[-0.919E+00,-0.654E+00]  d Ewald  =-0.7860686E+00-0.503E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.472576  see above
  kinetic energy EKIN   =         2.739073
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1412.69 K)
  nose potential ES     =        -0.521045
  nose kinetic   EPS    =         0.048419
  ---------------------------------------------------
  total energy   ETOTAL =      -173.206130 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time    0.47: real time    0.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1094835E+00  (-0.1102185E-02)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2275342 magnetization 

  free energy =  -0.175582007407E+03  energy without entropy=  -0.175158173687E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.12: real time    0.12

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.3340016E-03  (-0.4218441E-03)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2266805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9975
  2.3706  1.5605  1.5605  1.4994  1.4994  1.3396  1.3396  1.0855  1.0855  0.6172
  0.6172  0.8011  0.8011  0.8248  0.7317  0.7317  0.6029  0.6029  0.6378  0.5475
  0.5475  0.5415

  free energy =  -0.175582341409E+03  energy without entropy=  -0.175158583856E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :   123
 total energy-change (2. order) :-0.5895647E-04  (-0.8423798E-04)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2266805 magnetization 

  free energy =  -0.175582400365E+03  energy without entropy=  -0.175158586195E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.05: real time    0.05
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.58240037 eV

  energy  without entropy=     -175.15858619  energy(sigma->0) =     -175.37049328
 
 d Force = 0.1099635E+00[ 0.984E-01, 0.121E+00]  d Energy = 0.1098243E+00 0.139E-03
 d Force =-0.9701239E+00[-0.111E+01,-0.833E+00]  d Ewald  =-0.9700500E+00-0.739E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.582400  see above
  kinetic energy EKIN   =         2.931932
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1512.15 K)
  nose potential ES     =        -0.590436
  nose kinetic   EPS    =         0.033512
  ---------------------------------------------------
  total energy   ETOTAL =      -173.207392 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
     LOOP+:  cpu time    0.47: real time    0.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1012011E+00  (-0.1290179E-02)
 number of electron     111.9999931 magnetization 
 augmentation part       25.2235510 magnetization 

  free energy =  -0.175683542465E+03  energy without entropy=  -0.175269167984E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.4694785E-03  (-0.5512157E-03)
 number of electron     111.9999931 magnetization 
 augmentation part       25.2224096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9840
  2.3771  1.5784  1.5784  1.5371  1.5371  1.3405  1.3405  1.0912  1.0912  0.9876
  0.9876  0.6149  0.6149  0.7186  0.7186  0.8566  0.5070  0.5070  0.6109  0.6109
  0.5378  0.5709  0.6504  0.6504

  free energy =  -0.175684011944E+03  energy without entropy=  -0.175269641456E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.4382840E-04  (-0.7795817E-04)
 number of electron     111.9999931 magnetization 
 augmentation part       25.2224096 magnetization 

  free energy =  -0.175684055772E+03  energy without entropy=  -0.175269703772E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.68405577 eV

  energy  without entropy=     -175.26970377  energy(sigma->0) =     -175.47687977
 
 d Force = 0.1018725E+00[ 0.892E-01, 0.115E+00]  d Energy = 0.1016554E+00 0.217E-03
 d Force =-0.1150134E+01[-0.129E+01,-0.101E+01]  d Ewald  =-0.1150040E+01-0.940E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.684056  see above
  kinetic energy EKIN   =         3.102839
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1600.30 K)
  nose potential ES     =        -0.644904
  nose kinetic   EPS    =         0.017633
  ---------------------------------------------------
  total energy   ETOTAL =      -173.208488 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
     LOOP+:  cpu time    0.48: real time    0.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.8960397E-01  (-0.1892263E-02)
 number of electron     111.9999894 magnetization 
 augmentation part       25.2198964 magnetization 

  free energy =  -0.175773615912E+03  energy without entropy=  -0.175369786950E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   185
 total energy-change (2. order) :-0.6969596E-03  (-0.7845102E-03)
 number of electron     111.9999893 magnetization 
 augmentation part       25.2190263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9661
  2.3758  1.6146  1.6146  1.4893  1.4893  1.3303  1.3303  1.0399  1.0399  1.1362
  1.1362  0.5976  0.5976  0.6748  0.6748  0.7826  0.7826  0.8506  0.5232  0.5232
  0.6465  0.6465  0.4865  0.5184  0.5678  0.6484

  free energy =  -0.175774312872E+03  energy without entropy=  -0.175370556676E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   123
 total energy-change (2. order) :-0.9194384E-04  (-0.1168354E-03)
 number of electron     111.9999893 magnetization 
 augmentation part       25.2187754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9642
  2.4028  1.5646  1.5646  1.5691  1.5691  1.3461  1.3461  1.1981  1.1981  1.0755
  1.0755  0.6089  0.6089  0.8290  0.8290  0.7125  0.7125  0.8530  0.4860  0.4860
  0.4738  0.4738  0.6414  0.6414  0.5556  0.5556  0.6565

  free energy =  -0.175774404816E+03  energy without entropy=  -0.175370600228E+03


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




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.03: real time    0.03
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.2359725E-04  (-0.2672160E-04)
 number of electron     111.9999893 magnetization 
 augmentation part       25.2187754 magnetization 

  free energy =  -0.175774428413E+03  energy without entropy=  -0.175370582311E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.77442841 eV

  energy  without entropy=     -175.37058231  energy(sigma->0) =     -175.57250536
 
 d Force = 0.9041750E-01[ 0.769E-01, 0.104E+00]  d Energy = 0.9037264E-01 0.449E-04
 d Force =-0.1319631E+01[-0.146E+01,-0.118E+01]  d Ewald  =-0.1319510E+01-0.121E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.774428  see above
  kinetic energy EKIN   =         3.240024
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1671.05 K)
  nose potential ES     =        -0.680240
  nose kinetic   EPS    =         0.005075
  ---------------------------------------------------
  total energy   ETOTAL =      -173.209568 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
     LOOP+:  cpu time    0.60: real time    0.62


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.7559976E-01  (-0.1849866E-02)
 number of electron     111.9999889 magnetization 
 augmentation part       25.2163621 magnetization 

  free energy =  -0.175850004573E+03  energy without entropy=  -0.175457391387E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.5755587E-03  (-0.6575369E-03)
 number of electron     111.9999889 magnetization 
 augmentation part       25.2157653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9599
  2.4030  1.5740  1.5740  1.5881  1.5881  1.3010  1.3010  1.3430  1.3430  1.1132
  1.1132  0.6414  0.6414  0.9070  0.9070  0.4977  0.4977  0.6920  0.6920  0.8449
  0.4060  0.6410  0.6410  0.5490  0.5490  0.5417  0.5417  0.6571  0.7481

  free energy =  -0.175850580131E+03  energy without entropy=  -0.175457873655E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   126
 total energy-change (2. order) :-0.7634567E-04  (-0.9962239E-04)
 number of electron     111.9999889 magnetization 
 augmentation part       25.2157653 magnetization 

  free energy =  -0.175850656477E+03  energy without entropy=  -0.175457996036E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.85065648 eV

  energy  without entropy=     -175.45799604  energy(sigma->0) =     -175.65432626
 
 d Force = 0.7619479E-01[ 0.620E-01, 0.904E-01]  d Energy = 0.7622806E-01-0.333E-04
 d Force =-0.1471839E+01[-0.161E+01,-0.133E+01]  d Ewald  =-0.1471711E+01-0.127E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.850656  see above
  kinetic energy EKIN   =         3.333283
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1719.15 K)
  nose potential ES     =        -0.693067
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =      -173.210439 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
     LOOP+:  cpu time    0.49: real time    0.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.5942404E-01  (-0.1518352E-02)
 number of electron     111.9999916 magnetization 
 augmentation part       25.2137823 magnetization 

  free energy =  -0.175910004173E+03  energy without entropy=  -0.175528872183E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.5229112E-03  (-0.6066515E-03)
 number of electron     111.9999916 magnetization 
 augmentation part       25.2132935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9507
  2.3886  1.6580  1.6580  1.5407  1.5407  1.3694  1.3694  1.3786  1.3786  1.0915
  1.0915  0.9084  0.9084  0.6679  0.6679  0.4745  0.4745  0.7336  0.7336  0.8759
  0.6564  0.6564  0.4389  0.5434  0.5434  0.5458  0.5458  0.6303  0.6303  0.6863
  0.6863

  free energy =  -0.175910527084E+03  energy without entropy=  -0.175529339896E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :   116
 total energy-change (2. order) :-0.4496450E-04  (-0.7620880E-04)
 number of electron     111.9999916 magnetization 
 augmentation part       25.2132935 magnetization 

  free energy =  -0.175910572048E+03  energy without entropy=  -0.175529382914E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.91057205 eV

  energy  without entropy=     -175.52938291  energy(sigma->0) =     -175.71997748
 
 d Force = 0.5989143E-01[ 0.453E-01, 0.745E-01]  d Energy = 0.5991557E-01-0.241E-04
 d Force =-0.1599563E+01[-0.174E+01,-0.146E+01]  d Ewald  =-0.1599426E+01-0.137E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.910572  see above
  kinetic energy EKIN   =         3.375301
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1740.82 K)
  nose potential ES     =        -0.681091
  nose kinetic   EPS    =         0.005428
  ---------------------------------------------------
  total energy   ETOTAL =      -173.210934 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
     LOOP+:  cpu time    0.51: real time    0.52


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4172699E-01  (-0.1204204E-02)
 number of electron     111.9999960 magnetization 
 augmentation part       25.2118052 magnetization 

  free energy =  -0.175952254078E+03  energy without entropy=  -0.175582439798E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.4921650E-03  (-0.5793301E-03)
 number of electron     111.9999960 magnetization 
 augmentation part       25.2112732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9599
  2.4068  1.6291  1.6291  1.4914  1.4914  1.4084  1.4084  1.4665  1.4665  1.2700
  1.2700  0.9036  0.9036  0.6556  0.6556  0.4529  0.4529  0.9911  0.7155  0.7155
  0.8671  0.8671  0.4514  0.4514  0.7611  0.7611  0.4356  0.5268  0.5268  0.6201
  0.6201  0.7414  0.6641

  free energy =  -0.175952746243E+03  energy without entropy=  -0.175582938933E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.3675911E-04  (-0.7701523E-04)
 number of electron     111.9999960 magnetization 
 augmentation part       25.2112732 magnetization 

  free energy =  -0.175952783002E+03  energy without entropy=  -0.175582943293E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.95278300 eV

  energy  without entropy=     -175.58294329  energy(sigma->0) =     -175.76786315
 
 d Force = 0.4238462E-01[ 0.276E-01, 0.571E-01]  d Energy = 0.4221095E-01 0.174E-03
 d Force =-0.1696335E+01[-0.183E+01,-0.156E+01]  d Ewald  =-0.1696206E+01-0.129E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.952783  see above
  kinetic energy EKIN   =         3.362828
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1734.39 K)
  nose potential ES     =        -0.643277
  nose kinetic   EPS    =         0.022405
  ---------------------------------------------------
  total energy   ETOTAL =      -173.210826 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
     LOOP+:  cpu time    0.50: real time    0.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.13: real time    0.13

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2369537E-01  (-0.1168713E-02)
 number of electron     112.0000003 magnetization 
 augmentation part       25.2095591 magnetization 

  free energy =  -0.175976441612E+03  energy without entropy=  -0.175617708113E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.4476267E-03  (-0.5336802E-03)
 number of electron     112.0000003 magnetization 
 augmentation part       25.2098532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9708
  2.4753  1.7069  1.7069  1.5642  1.5642  1.5292  1.5292  1.3827  1.3827  1.2649
  1.2649  1.1618  0.9742  0.9742  0.8299  0.8299  0.6693  0.6693  0.4429  0.4429
  0.8055  0.8055  0.8526  0.8526  0.4760  0.4760  0.4456  0.5947  0.5947  0.5371
  0.5371  0.6295  0.6295  0.6876  0.6876

  free energy =  -0.175976889239E+03  energy without entropy=  -0.175617945724E+03


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




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   117
 total energy-change (2. order) :-0.4150442E-04  (-0.7486238E-04)
 number of electron     112.0000003 magnetization 
 augmentation part       25.2098532 magnetization 

  free energy =  -0.175976930743E+03  energy without entropy=  -0.175618065765E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.97693074 eV

  energy  without entropy=     -175.61806577  energy(sigma->0) =     -175.79749825
 
 d Force = 0.2443404E-01[ 0.963E-02, 0.392E-01]  d Energy = 0.2414774E-01 0.286E-03
 d Force =-0.1757269E+01[-0.189E+01,-0.163E+01]  d Ewald  =-0.1757151E+01-0.118E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.976931  see above
  kinetic energy EKIN   =         3.297006
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1700.44 K)
  nose potential ES     =        -0.579931
  nose kinetic   EPS    =         0.049646
  ---------------------------------------------------
  total energy   ETOTAL =      -173.210209 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
     LOOP+:  cpu time    0.48: real time    0.50


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.6346067E-02  (-0.1266581E-02)
 number of electron     112.0000041 magnetization 
 augmentation part       25.2094162 magnetization 

  free energy =  -0.175983235306E+03  energy without entropy=  -0.175634657615E+03


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.4546090E-03  (-0.5471373E-03)
 number of electron     112.0000041 magnetization 
 augmentation part       25.2096847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9685
  2.4462  1.6588  1.6588  1.5839  1.5839  1.5566  1.5566  1.3843  1.3843  1.2663
  1.2663  0.9167  0.9167  1.0105  1.0105  1.1208  1.1208  0.6687  0.6687  0.4397
  0.4397  0.7862  0.7862  0.7368  0.7368  0.4678  0.4678  0.8358  0.4533  0.5867
  0.5867  0.6641  0.6641  0.5501  0.5501  0.6516  0.6516

  free energy =  -0.175983689915E+03  energy without entropy=  -0.175634937228E+03


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




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   113
 total energy-change (2. order) :-0.3645063E-04  (-0.7495810E-04)
 number of electron     112.0000041 magnetization 
 augmentation part       25.2096847 magnetization 

  free energy =  -0.175983726366E+03  energy without entropy=  -0.175635045122E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.98372637 eV

  energy  without entropy=     -175.63504512  energy(sigma->0) =     -175.80938574
 
 d Force = 0.7001692E-02[-0.739E-02, 0.214E-01]  d Energy = 0.6795623E-02 0.206E-03
 d Force =-0.1778841E+01[-0.190E+01,-0.165E+01]  d Ewald  =-0.1778740E+01-0.101E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.983726  see above
  kinetic energy EKIN   =         3.183335
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1641.82 K)
  nose potential ES     =        -0.492671
  nose kinetic   EPS    =         0.083728
  ---------------------------------------------------
  total energy   ETOTAL =      -173.209334 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
     LOOP+:  cpu time    0.50: real time    0.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.9438310E-02  (-0.1149454E-02)
 number of electron     112.0000069 magnetization 
 augmentation part       25.2099393 magnetization 

  free energy =  -0.175974251605E+03  energy without entropy=  -0.175634919323E+03


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




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.5274466E-03  (-0.6045782E-03)
 number of electron     112.0000069 magnetization 
 augmentation part       25.2101060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9758
  2.4358  1.6593  1.6593  1.8083  1.5616  1.5616  1.6320  1.3693  1.3693  1.3058
  1.3058  1.1934  1.1934  0.7304  0.7304  0.9768  0.9768  1.1104  0.6724  0.6724
  0.9211  0.9211  0.7695  0.7695  0.4294  0.4294  0.4641  0.4641  0.7800  0.7800
  0.4510  0.6863  0.6863  0.5430  0.5430  0.6041  0.6041  0.6427  0.6427

  free energy =  -0.175974779052E+03  energy without entropy=  -0.175635388032E+03


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




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4158304E-04  (-0.7428577E-04)
 number of electron     112.0000069 magnetization 
 augmentation part       25.2101060 magnetization 

  free energy =  -0.175974820635E+03  energy without entropy=  -0.175635423174E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.97482063 eV

  energy  without entropy=     -175.63542317  energy(sigma->0) =     -175.80512190
 
 d Force =-0.8819555E-02[-0.225E-01, 0.490E-02]  d Energy =-0.8905731E-02 0.862E-04
 d Force =-0.1760288E+01[-0.188E+01,-0.164E+01]  d Ewald  =-0.1760207E+01-0.810E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.974821  see above
  kinetic energy EKIN   =         3.030968
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1563.23 K)
  nose potential ES     =        -0.384293
  nose kinetic   EPS    =         0.119820
  ---------------------------------------------------
  total energy   ETOTAL =      -173.208325 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
     LOOP+:  cpu time    0.50: real time    0.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.2292501E-01  (-0.1253480E-02)
 number of electron     112.0000083 magnetization 
 augmentation part       25.2102208 magnetization 

  free energy =  -0.175951854039E+03  energy without entropy=  -0.175620754331E+03


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




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.12: real time    0.12

 eigenvalue-minimisations  :   187
 total energy-change (2. order) :-0.6849473E-03  (-0.7652401E-03)
 number of electron     112.0000083 magnetization 
 augmentation part       25.2109869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9848
  2.5116  1.8694  1.8694  1.6786  1.6786  1.4921  1.4921  1.3291  1.3291  1.2843
  1.2843  0.8013  0.8013  1.0670  1.0670  0.9049  0.9049  0.7328  0.7328  0.6716
  0.6716  0.3948  0.3948  0.7602  0.7602  0.8199  0.8199  0.4968  0.4968  0.4312
  0.7535  0.6639  0.6639  0.6691  0.5775  0.5775

  free energy =  -0.175952538986E+03  energy without entropy=  -0.175621381234E+03


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




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.10: real time    0.10

 eigenvalue-minimisations  :   129
 total energy-change (2. order) :-0.7466731E-04  (-0.1104722E-03)
 number of electron     112.0000083 magnetization 
 augmentation part       25.2108931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9789
  2.5148  1.8637  1.8637  1.7044  1.7044  1.4944  1.4944  1.3380  1.3380  1.2675
  1.2675  0.8489  0.8489  1.0692  1.0692  0.7889  0.7889  0.9198  0.9198  0.6253
  0.6253  0.8057  0.8057  0.3998  0.3998  0.7359  0.7359  0.4974  0.4974  0.7044
  0.7044  0.4679  0.4688  0.7616  0.7152  0.5825  0.5825

  free energy =  -0.175952613653E+03  energy without entropy=  -0.175621445286E+03


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




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.03: real time    0.03
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.08: real time    0.08

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.1502247E-04  (-0.1900190E-04)
 number of electron     112.0000083 magnetization 
 augmentation part       25.2108931 magnetization 

  free energy =  -0.175952628676E+03  energy without entropy=  -0.175621465241E+03


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




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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.95262868 eV

  energy  without entropy=     -175.62146524  energy(sigma->0) =     -175.78704696
 
 d Force =-0.2219210E-01[-0.349E-01,-0.945E-02]  d Energy =-0.2219196E-01-0.144E-06
 d Force =-0.1702950E+01[-0.181E+01,-0.159E+01]  d Ewald  =-0.1702894E+01-0.556E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.952629  see above
  kinetic energy EKIN   =         2.851220
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1470.53 K)
  nose potential ES     =        -0.258548
  nose kinetic   EPS    =         0.152712
  ---------------------------------------------------
  total energy   ETOTAL =      -173.207246 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
     LOOP+:  cpu time    0.60: real time    0.61


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.14: real time    0.14

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.3342034E-01  (-0.1562537E-02)
 number of electron     112.0000087 magnetization 
 augmentation part       25.2121645 magnetization 

  free energy =  -0.175919193315E+03  energy without entropy=  -0.175595243909E+03


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




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.7276011E-03  (-0.8023802E-03)
 number of electron     112.0000087 magnetization 
 augmentation part       25.2121795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9776
  2.5076  1.8534  1.8534  1.6988  1.6988  1.4777  1.4777  1.3425  1.3425  1.0476
  1.0476  1.2950  1.2950  1.1087  1.1087  0.8344  0.8344  0.9811  0.9811  0.6695
  0.6695  0.7514  0.7514  0.7364  0.7364  0.6102  0.6102  0.3600  0.3600  0.4607
  0.4607  0.4693  0.5735  0.5735  0.8096  0.8096  0.7383  0.5816  0.6103

  free energy =  -0.175919920917E+03  energy without entropy=  -0.175596051866E+03


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




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.10: real time    0.10

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.6053822E-04  (-0.1015443E-03)
 number of electron     112.0000087 magnetization 
 augmentation part       25.2121028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9563
  1.7303  1.7303  1.8322  1.8322  1.7839  1.7839  1.3425  1.3425  1.3576  1.3576
  0.9789  0.9789  1.1096  1.0150  1.0150  0.8479  0.8479  0.2088  0.5645  0.5645
  0.7025  0.7025  0.9081  0.3538  0.4317  0.4317  0.5059  0.5059  0.6176  0.6176
  0.6956  0.6956  0.7799  0.6496  0.6496

  free energy =  -0.175919981455E+03  energy without entropy=  -0.175596076715E+03


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




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.03: real time    0.03
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.07: real time    0.08

 eigenvalue-minimisations  :    89
 total energy-change (2. order) :-0.1303663E-04  (-0.1636126E-04)
 number of electron     112.0000087 magnetization 
 augmentation part       25.2121028 magnetization 

  free energy =  -0.175919994491E+03  energy without entropy=  -0.175596062164E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.6741       2 -36.2244       3 -36.6300       4 -36.3637       5 -33.9710
       6 -33.8258       7 -33.8282       8 -34.1402       9 -34.7796      10 -34.6756
      11 -34.6019      12 -34.8552      13 -38.5403      14 -38.6686      15 -38.5337
      16 -38.9632
 
 
 
 E-fermi :   6.5522     XC(G=0): -12.6535     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7510      2.00000
      2     -24.5236      2.00000
      3     -24.4618      2.00000
      4     -24.4470      2.00000
      5     -24.3825      2.00000
      6     -24.3264      2.00000
      7     -24.2932      2.00000
      8     -24.2444      2.00000
      9     -24.2184      2.00000
     10     -24.1109      2.00000
     11     -24.0739      2.00000
     12     -24.0258      2.00000
     13      -1.3923      2.00000
     14       1.2878      2.00000
     15       1.4231      2.00000
     16       1.5484      2.00000
     17       1.7085      2.00000
     18       1.7989      2.00000
     19       1.9713      2.00000
     20       2.0466      2.00000
     21       2.2128      2.00000
     22       2.3397      2.00000
     23       2.5036      2.00000
     24       2.5329      2.00000
     25       2.8607      2.00000
     26       2.8881      2.00000
     27       2.9663      2.00000
     28       3.0210      2.00000
     29       3.1636      2.00000
     30       3.3154      2.00000
     31       3.4035      2.00000
     32       3.5777      2.00000
     33       3.6537      2.00000
     34       3.7883      2.00000
     35       3.8288      2.00000
     36       3.8620      2.00000
     37       3.9251      2.00000
     38       4.1131      2.00000
     39       4.2627      2.00000
     40       4.3375      2.00000
     41       4.4081      2.00000
     42       4.5258      2.00000
     43       4.6931      2.00000
     44       4.8809      2.00000
     45       4.9746      2.00000
     46       5.0482      2.00000
     47       5.2019      2.00000
     48       5.3946      1.99997
     49       5.4191      1.99997
     50       5.5627      1.99986
     51       5.6201      1.99976
     52       5.7820      1.99884
     53       5.9658      1.99314
     54       6.0439      1.98544
     55       6.1277      1.96756
     56       6.4460      1.47277
     57       6.6879      0.42410
     58       6.8222      0.13682
     59       7.0427      0.01727
     60       7.2046      0.00363
     61       7.4061      0.00052
     62       7.4706      0.00028
     63       7.6335      0.00006
     64       7.7072      0.00003
     65       7.8916      0.00000
     66       7.9597      0.00000
     67       8.2034      0.00000
     68       8.3224      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
 -7.264   0.011   0.002   0.008   0.002  -7.489   0.011   0.002
  0.011  -7.254   0.007  -0.009  -0.012   0.011  -7.479   0.007
  0.002   0.007  -7.281   0.001   0.005   0.002   0.007  -7.506
  0.008  -0.009   0.001  -7.267   0.004   0.008  -0.009   0.001
  0.002  -0.012   0.005   0.004  -7.269   0.002  -0.012   0.005
 -7.489   0.011   0.002   0.008   0.002  -7.703   0.011   0.002
  0.011  -7.479   0.007  -0.009  -0.012   0.011  -7.693   0.007
  0.002   0.007  -7.506   0.001   0.005   0.002   0.007  -7.720
  0.008  -0.009   0.001  -7.491   0.004   0.007  -0.009   0.001
  0.002  -0.012   0.005   0.004  -7.494   0.002  -0.012   0.005
  0.003  -0.008   0.002  -0.005   0.002   0.003  -0.008   0.002
  0.005  -0.015   0.005  -0.010   0.003   0.005  -0.015   0.004
 -0.017   0.003  -0.004   0.001  -0.002  -0.017   0.003  -0.005
  0.001   0.003   0.006  -0.017  -0.001   0.001   0.003   0.007
  0.009   0.001   0.009   0.001  -0.017   0.009   0.001   0.009
 -0.021   0.005  -0.005   0.001  -0.001  -0.022   0.005  -0.005
  0.001   0.003   0.009  -0.022  -0.002   0.001   0.003   0.009
  0.010   0.001   0.012   0.002  -0.021   0.011   0.001   0.012
 total augmentation occupancy for first ion, spin component:           1
  2.427  -0.038   0.127   0.144  -0.091  -3.412   0.031  -0.131  -0.072   0.114  -0.013  -0.010   0.001   0.003  -0.037   0.003
 -0.038   1.971  -0.109  -0.019   0.229   0.020  -2.786   0.166   0.053  -0.385   0.007  -0.003   0.052  -0.039   0.023  -0.007
  0.127  -0.109   2.564  -0.100  -0.046  -0.142   0.170  -3.568   0.070   0.167   0.014   0.002   0.005  -0.047  -0.015   0.001
  0.144  -0.019  -0.100   2.268   0.404  -0.070   0.045   0.069  -3.250  -0.399  -0.062   0.014   0.023  -0.039   0.017  -0.001
 -0.091   0.229  -0.046   0.404   2.525   0.121  -0.384   0.176  -0.402  -3.633  -0.008  -0.007  -0.081   0.027   0.027   0.010
 -3.412   0.020  -0.142  -0.070   0.121   5.368   0.111   0.085  -0.089  -0.073  -0.032   0.014   0.027  -0.060   0.035  -0.011
  0.031  -2.786   0.170   0.045  -0.384   0.111   4.630  -0.183  -0.147   0.465  -0.101  -0.007  -0.091  -0.012  -0.033   0.011
 -0.131   0.166  -3.568   0.069   0.176   0.085  -0.183   5.307  -0.048  -0.338  -0.130  -0.001  -0.004   0.091   0.034  -0.002
 -0.072   0.053   0.070  -3.250  -0.402  -0.089  -0.147  -0.048   5.250   0.327   0.155  -0.020  -0.026   0.048  -0.011   0.003
  0.114  -0.385   0.167  -0.399  -3.633  -0.073   0.465  -0.338   0.327   5.618   0.225   0.012   0.094   0.025   0.002  -0.013
 -0.013   0.007   0.014  -0.062  -0.008  -0.032  -0.101  -0.130   0.155   0.225   2.027  -0.097  -0.033   0.024   0.024   0.004
 -0.010  -0.003   0.002   0.014  -0.007   0.014  -0.007  -0.001  -0.020   0.012  -0.097   0.006   0.000   0.000   0.001  -0.000
  0.001   0.052   0.005   0.023  -0.081   0.027  -0.091  -0.004  -0.026   0.094  -0.033   0.000   0.296  -0.010  -0.042  -0.033
  0.003  -0.039  -0.047  -0.039   0.027  -0.060  -0.012   0.091   0.048   0.025   0.024   0.000  -0.010   0.287   0.019   0.001
 -0.037   0.023  -0.015   0.017   0.027   0.035  -0.033   0.034  -0.011   0.002   0.024   0.001  -0.042   0.019   0.316   0.004
  0.003  -0.007   0.001  -0.001   0.010  -0.011   0.011  -0.002   0.003  -0.013   0.004  -0.000  -0.033   0.001   0.004   0.004
  0.001   0.003   0.003   0.008  -0.003   0.005   0.003  -0.006  -0.015  -0.002  -0.002  -0.000   0.000  -0.032  -0.002   0.000
  0.002   0.000  -0.002  -0.004   0.003   0.002   0.003   0.003   0.003  -0.011  -0.007  -0.000   0.004  -0.002  -0.032  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.05: real time    0.05
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.662E+02 0.375E+02 -.652E+01   0.677E+02 -.383E+02 0.639E+01   -.733E+00 0.529E+00 -.301E+00   -.642E-02 -.464E-02 0.234E-02
   0.308E+02 0.925E+02 -.348E+02   -.319E+02 -.953E+02 0.340E+02   0.128E+01 0.153E+01 0.241E+00   0.346E-02 -.519E-03 -.288E-02
   0.378E+02 -.567E+02 0.116E+02   -.376E+02 0.563E+02 -.108E+02   -.366E-01 0.130E+01 -.423E+00   -.338E-02 0.660E-02 -.435E-02
   -.487E+02 -.122E+02 0.247E+02   0.501E+02 0.118E+02 -.268E+02   -.239E+01 -.242E+00 0.706E+00   -.772E-02 0.870E-02 0.354E-02
   0.246E+02 0.216E+02 0.285E+02   -.255E+02 -.216E+02 -.294E+02   0.242E+00 -.406E-02 0.720E+00   0.274E-01 -.307E-02 0.349E-01
   -.628E+02 -.413E+02 -.547E+02   0.626E+02 0.417E+02 0.550E+02   0.822E+00 -.105E+01 0.794E-01   0.437E-02 -.471E-02 -.612E-02
   -.160E+02 -.225E+02 0.577E+02   0.152E+02 0.225E+02 -.587E+02   0.149E+01 0.147E+01 -.142E+01   0.247E-01 -.192E-02 0.132E-01
   0.992E+02 -.324E+02 -.358E+02   -.100E+03 0.309E+02 0.385E+02   0.377E+00 0.154E+01 -.837E+00   -.368E-01 0.359E-01 0.229E-01
   -.320E+02 -.222E+02 -.916E+01   0.315E+02 0.229E+02 0.873E+01   -.279E+00 -.161E+01 -.230E+00   0.136E-03 0.262E-02 -.468E-02
   0.261E+02 0.443E+02 -.130E+02   -.264E+02 -.445E+02 0.146E+02   0.139E+01 0.498E+00 0.358E+00   0.147E-02 -.328E-02 -.465E-02
   0.276E+02 -.624E+02 0.598E+01   -.267E+02 0.625E+02 -.674E+01   0.503E+00 0.314E+00 0.297E+00   0.105E-02 0.530E-02 0.229E-02
   -.295E+02 0.203E+02 -.133E+02   0.286E+02 -.211E+02 0.130E+02   -.435E+00 0.144E+01 0.132E+01   0.672E-04 0.613E-03 -.333E-02
   -.214E+02 -.334E+02 0.119E+02   0.219E+02 0.354E+02 -.108E+02   -.644E+00 -.816E+00 -.979E-01   0.385E-02 -.218E-02 -.413E-02
   0.668E+02 0.528E+02 0.380E+02   -.674E+02 -.527E+02 -.388E+02   -.121E+01 -.245E+01 0.960E+00   -.203E-02 -.495E-02 0.680E-02
   -.782E+01 0.319E+02 -.120E+02   0.792E+01 -.309E+02 0.122E+02   0.557E+00 -.571E+00 -.577E-01   -.355E-02 -.405E-02 -.344E-02
   -.305E+02 -.195E+02 -.669E+00   0.302E+02 0.203E+02 -.356E+00   0.125E+01 -.167E+00 0.209E+00   -.745E-02 -.324E-02 0.413E-02
 -----------------------------------------------------------------------------------------------
   -.219E+01 -.173E+01 -.157E+01   0.284E-13 0.426E-13 0.462E-13   0.219E+01 0.170E+01 0.152E+01   -.778E-03 0.272E-01 0.565E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.14050      4.82702      4.92919         0.743810     -0.274971     -0.430159
      6.33585      4.26641      5.88086         0.213932     -1.252091     -0.544184
      5.00196      1.18645      2.41488         0.166307      0.855410      0.391593
      2.51658      0.54715      2.92512        -0.939430     -0.567412     -1.332365
      0.43161      3.14801      3.44922        -0.627494     -0.028504     -0.167144
      0.25227      0.07329      0.32920         0.567637     -0.711054      0.396704
      0.33037      6.22891      3.76974         0.705569      1.462083     -2.417792
      3.90272      0.08863      0.18472        -0.726657      0.048706      1.821268
      2.09945      1.76851      5.18624        -0.830463     -0.879112     -0.668041
      5.10860      4.55587      1.75036         1.106627      0.286179      1.913076
      5.13295      1.77167      5.14439         1.353425      0.396540     -0.461886
      1.98665      4.77042      1.45191        -1.333296      0.687793      1.031320
      1.07563      2.36085      0.97604        -0.176072      1.168817      0.931991
      4.47686      5.56289      4.24306        -1.792519     -2.304522      0.249026
      3.68621      3.41928      6.41160         0.656815      0.438173      0.099670
      3.31062      2.99890      2.92796         0.911305      0.672810     -0.811843
 -----------------------------------------------------------------------------------
    total drift:                               -0.000504     -0.001155      0.001233


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.91999449 eV

  energy  without entropy=     -175.59606216  energy(sigma->0) =     -175.75802833
 
 d Force =-0.3256708E-01[-0.442E-01,-0.209E-01]  d Energy =-0.3263418E-01 0.671E-04
 d Force =-0.1610110E+01[-0.171E+01,-0.151E+01]  d Ewald  =-0.1610076E+01-0.340E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.919994  see above
  kinetic energy EKIN   =         2.655990
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1369.84 K)
  nose potential ES     =        -0.119864
  nose kinetic   EPS    =         0.177836
  ---------------------------------------------------
  total energy   ETOTAL =      -173.206033 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     0.922 mean value of <T> :  1353.751
 mean temperature <T/S>/<1/S>  :  1365.804

    WAVPRE:  cpu time    0.02: real time    0.02
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.01
 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.978
    POTLOK:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.01: real time    0.01
 writing wavefunctions
     LOOP+:  cpu time    0.63: real time    0.66
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    35616. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        875. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :        975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.900
                            User time (sec):       10.727
                          System time (sec):        0.173
                         Elapsed time (sec):       11.280
  
                   Maximum memory used (kb):       41528.
                   Average memory used (kb):           0.
  
                          Minor page faults:        25587
                          Major page faults:            5
                 Voluntary context switches:         1952
