 vasp.6.6.1 17Jul2026 (build Oct 12 2026 21:50:18) complex                       
 executed on              LinuxNV date 2026.10.27  19:35:40
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = si-md-hdf5
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 0
   NSW = 20
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 0
   LORBIT = 11
   NBANDS = 16
   NEDOS = 2001
   LH5 = .TRUE.
   LELF = .FALSE.
   NPAR = 1
   POTIM = 1
   TEBEG = 300
   TEEND = 300
   SMASS = -3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 

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


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Short trajectory workflow               

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    3

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.060950420  0.060950420  0.060950420     0.333333333 -0.000000000 -0.000000000
     0.060950420 -0.060950420  0.060950420    -0.000000000  0.333333333  0.000000000
     0.060950420  0.060950420 -0.060950420     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.105569225  0.105569225  0.105569225

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.333333 -0.333333 -0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.060950  0.060950  0.060950      2.000000
  0.060950 -0.060950  0.060950      2.000000
  0.060950  0.060950 -0.060950      2.000000
  0.060950  0.060950  0.060950      2.000000
  0.000000  0.000000  0.121901      2.000000
  0.121901  0.000000  0.000000      2.000000
  0.000000  0.121901  0.000000      2.000000
  0.121901 -0.121901  0.000000      2.000000
  0.000000  0.121901 -0.121901      2.000000
 -0.121901  0.000000  0.121901      2.000000
 -0.060950 -0.060950  0.182851      2.000000
  0.060950 -0.182851  0.060950      2.000000
 -0.182851  0.060950  0.060950      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     16
   number of dos      NEDOS =   2001   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  si-md-hdf5                              
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   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   =      2    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      T    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

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

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 molecular dynamics for ions
   using a microcanonical ensemble
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Short trajectory workflow               
   0.00000000  0.00000000  0.00000000       0.037
  -0.06095042  0.06095042  0.06095042       0.074
   0.06095042 -0.06095042  0.06095042       0.074
   0.06095042  0.06095042 -0.06095042       0.074
   0.06095042  0.06095042  0.06095042       0.074
   0.00000000  0.00000000  0.12190084       0.074
   0.12190084  0.00000000  0.00000000       0.074
   0.00000000  0.12190084  0.00000000       0.074
   0.12190084 -0.12190084  0.00000000       0.074
   0.00000000  0.12190084 -0.12190084       0.074
  -0.12190084  0.00000000  0.12190084       0.074
  -0.06095042 -0.06095042  0.18285126       0.074
   0.06095042 -0.18285126  0.06095042       0.074
  -0.18285126  0.06095042  0.06095042       0.074
 
 k-points in reciprocal lattice and weights: Short trajectory workflow               
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.33333333  0.00000000       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333  0.00000000 -0.33333333       0.074
   0.33333333  0.33333333 -0.33333333       0.074
  -0.33333333  0.33333333 -0.33333333       0.074
   0.33333333 -0.33333333 -0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:    1194
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:    1194
 k-point     4 :   0.0000 0.0000 0.3333  plane waves:    1194
 k-point     5 :   0.3333 0.3333 0.3333  plane waves:    1194
 k-point     6 :   0.3333 0.3333 0.0000  plane waves:    1218
 k-point     7 :   0.0000 0.3333 0.3333  plane waves:    1218
 k-point     8 :   0.3333 0.0000 0.3333  plane waves:    1218
 k-point     9 :  -0.3333 0.3333 0.0000  plane waves:    1196
 k-point    10 :   0.0000-0.3333 0.3333  plane waves:    1196
 k-point    11 :   0.3333 0.0000-0.3333  plane waves:    1196
 k-point    12 :   0.3333 0.3333-0.3333  plane waves:    1196
 k-point    13 :  -0.3333 0.3333-0.3333  plane waves:    1196
 k-point    14 :   0.3333-0.3333-0.3333  plane waves:    1196

 maximum and minimum number of plane-waves per node :      1243     1194

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    54959. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1153. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       4512. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

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


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


 Maximum index for augmentation-charges         21457 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0014: real time      0.0014


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




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


    POTLOK:  cpu time      0.0413: real time      0.0413
    SETDIJ:  cpu time      0.0615: real time      0.0614
     EDDAV:  cpu time      0.5049: real time      0.5044
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.6087: real time      0.6081

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.6185009E+01  (-0.3065936E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00209063
  eigenvalues    EBANDS =        18.52210702
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.18500857 eV

  energy without entropy =        6.18709920  energy(sigma->0) =        6.18605388


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




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


     EDDAV:  cpu time      0.3325: real time      0.3324
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3328: real time      0.3327

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.1615453E+02  (-0.1552243E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.36548431
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.96952351 eV

  energy without entropy =       -9.96952351  energy(sigma->0) =       -9.96952351


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




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


     EDDAV:  cpu time      0.2925: real time      0.2923
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2930: real time      0.2929

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4936369E+00  (-0.4929804E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.87184742
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46316039 eV

  energy without entropy =      -10.46316039  energy(sigma->0) =      -10.46316039


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




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


     EDDAV:  cpu time      0.3115: real time      0.3112
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3121: real time      0.3117

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.2856693E-02  (-0.2856553E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.86899073
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46601709 eV

  energy without entropy =      -10.46601709  energy(sigma->0) =      -10.46601709


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




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


     EDDAV:  cpu time      0.2864: real time      0.2861
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0319: real time      0.0319
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.3240: real time      0.3237

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2597586E-04  (-0.2597576E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4593424 magnetization 

 Broyden mixing:
  rms(total) = 0.49863E+00    rms(broyden)= 0.49863E+00
  rms(prec ) = 0.10373E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.86896475
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46604306 eV

  energy without entropy =      -10.46604306  energy(sigma->0) =      -10.46604306


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




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


    POTLOK:  cpu time      0.0068: real time      0.0068
    SETDIJ:  cpu time      0.0610: real time      0.0609
     EDDAV:  cpu time      0.2938: real time      0.2937
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0237
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.3910: real time      0.3909

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.1564975E+00  (-0.6957771E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4526716 magnetization 

 Broyden mixing:
  rms(total) = 0.30498E+00    rms(broyden)= 0.30498E+00
  rms(prec ) = 0.61959E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5634
  2.5634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -13.04893901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.42502183
  PAW double counting   =       375.28760543     -340.21425236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.60199024
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.30954561 eV

  energy without entropy =      -10.30954561  energy(sigma->0) =      -10.30954561


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0605: real time      0.0604
     EDDAV:  cpu time      0.2980: real time      0.2977
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0233: real time      0.0233
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.3935: real time      0.3931

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.7045329E-01  (-0.1437425E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4439815 magnetization 

 Broyden mixing:
  rms(total) = 0.20051E-01    rms(broyden)= 0.20051E-01
  rms(prec ) = 0.46432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0955
  1.8085  2.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.95999443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97686541
  PAW double counting   =       853.76345397     -818.83813948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.28338112
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23909232 eV

  energy without entropy =      -10.23909232  energy(sigma->0) =      -10.23909232


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0602: real time      0.0601
     EDDAV:  cpu time      0.2491: real time      0.2489
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0234: real time      0.0234
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3441

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2778387E-02  (-0.8095150E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4447555 magnetization 

 Broyden mixing:
  rms(total) = 0.90900E-02    rms(broyden)= 0.90900E-02
  rms(prec ) = 0.16688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1993
  2.9978  1.7495  1.8505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.90157423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97540050
  PAW double counting   =       862.09693545     -827.13967160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.18876826
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24187070 eV

  energy without entropy =      -10.24187070  energy(sigma->0) =      -10.24187070


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.2698: real time      0.2696
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0239: real time      0.0239
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.3656: real time      0.3654

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4080939E-03  (-0.3535314E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4449120 magnetization 

 Broyden mixing:
  rms(total) = 0.65772E-02    rms(broyden)= 0.65772E-02
  rms(prec ) = 0.78677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1008
  2.8192  2.3657  2.3657  0.8527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.96459340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96372159
  PAW double counting   =       871.98062791     -837.01935971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23569608
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24227880 eV

  energy without entropy =      -10.24227880  energy(sigma->0) =      -10.24227880


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0605: real time      0.0603
     EDDAV:  cpu time      0.3151: real time      0.3149
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0233: real time      0.0233
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.4107: real time      0.4104

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3038418E-04  (-0.1881579E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448597 magnetization 

 Broyden mixing:
  rms(total) = 0.78620E-03    rms(broyden)= 0.78620E-03
  rms(prec ) = 0.17193E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9485
  3.0316  2.5276  2.1675  1.0078  1.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.97546490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96344162
  PAW double counting   =       864.03760610     -829.07787367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24779301
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24230918 eV

  energy without entropy =      -10.24230918  energy(sigma->0) =      -10.24230918


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0604: real time      0.0604
     EDDAV:  cpu time      0.2872: real time      0.2870
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0234: real time      0.0234
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.3827: real time      0.3825

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5233492E-05  (-0.7965897E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448917 magnetization 

 Broyden mixing:
  rms(total) = 0.48310E-03    rms(broyden)= 0.48310E-03
  rms(prec ) = 0.59987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2915
  3.4243  3.4243  2.6885  2.2706  1.0354  0.9058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.97468698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96346426
  PAW double counting   =       863.02557727     -828.06472245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24591008
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24231442 eV

  energy without entropy =      -10.24231442  energy(sigma->0) =      -10.24231442


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0605: real time      0.0605
     EDDAV:  cpu time      0.2944: real time      0.2941
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3616: real time      0.3612

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7912457E-07  (-0.8024066E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.97557262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96368382
  PAW double counting   =       862.68259144     -827.72167703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24695564
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24231449 eV

  energy without entropy =      -10.24231449  energy(sigma->0) =      -10.24231449


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3153       2 -83.3153
 
 
 
 E-fermi :   5.9455     XC(G=0):  -9.2589     alpha+bet :-11.7304

 val. band max:        5.7222560742   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4435051419   @ k =   0.3333   0.3333   0.0000
 fundamental gap:      0.7212490678
 Fermi energy:         5.9454830410

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1115      2.00000
      2       5.7222      2.00000
      3       5.7222      2.00000
      4       5.7223      2.00000
      5       8.2350      0.00000
      6       8.2350      0.00000
      7       8.2350      0.00000
      8       8.8638      0.00000
      9      13.3772      0.00000
     10      13.3772      0.00000
     11      13.6040      0.00000
     12      16.8452      0.00000
     13      16.8452      0.00000
     14      16.8452      0.00000
     15      21.0129      0.00000
     16      28.5699      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7588      2.00000
      2       0.4348      2.00000
      3       4.7299      2.00000
      4       4.7300      2.00000
      5       7.3979      0.00000
      6       9.1800      0.00000
      7       9.1801      0.00000
      8      13.4912      0.00000
      9      13.6311      0.00000
     10      13.6311      0.00000
     11      14.6982      0.00000
     12      19.1532      0.00000
     13      20.1530      0.00000
     14      20.1530      0.00000
     15      22.2980      0.00000
     16      23.1835      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7588      2.00000
      2       0.4348      2.00000
      3       4.7299      2.00000
      4       4.7300      2.00000
      5       7.3979      0.00000
      6       9.1801      0.00000
      7       9.1801      0.00000
      8      13.4912      0.00000
      9      13.6311      0.00000
     10      13.6311      0.00000
     11      14.6982      0.00000
     12      19.1532      0.00000
     13      20.1530      0.00000
     14      20.1530      0.00000
     15      22.2980      0.00000
     16      23.1835      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7588      2.00000
      2       0.4348      2.00000
      3       4.7299      2.00000
      4       4.7300      2.00000
      5       7.3979      0.00000
      6       9.1801      0.00000
      7       9.1801      0.00000
      8      13.4912      0.00000
      9      13.6311      0.00000
     10      13.6311      0.00000
     11      14.6982      0.00000
     12      19.1532      0.00000
     13      20.1530      0.00000
     14      20.1530      0.00000
     15      22.2980      0.00000
     16      23.1835      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7588      2.00000
      2       0.4348      2.00000
      3       4.7299      2.00000
      4       4.7300      2.00000
      5       7.3979      0.00000
      6       9.1800      0.00000
      7       9.1801      0.00000
      8      13.4912      0.00000
      9      13.6311      0.00000
     10      13.6311      0.00000
     11      14.6982      0.00000
     12      19.1532      0.00000
     13      20.1530      0.00000
     14      20.1530      0.00000
     15      22.2980      0.00000
     16      23.1835      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2       0.7267      2.00000
      3       3.3339      2.00000
      4       3.3339      2.00000
      5       6.4435      0.00000
      6       7.7010      0.00000
      7      12.8754      0.00000
      8      12.8754      0.00000
      9      15.3359      0.00000
     10      15.4932      0.00000
     11      18.6547      0.00000
     12      19.0448      0.00000
     13      19.0448      0.00000
     14      20.7183      0.00000
     15      21.7194      0.00000
     16      21.9356      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2       0.7267      2.00000
      3       3.3339      2.00000
      4       3.3339      2.00000
      5       6.4435      0.00000
      6       7.7010      0.00000
      7      12.8754      0.00000
      8      12.8754      0.00000
      9      15.3359      0.00000
     10      15.4932      0.00000
     11      18.6547      0.00000
     12      19.0448      0.00000
     13      19.0448      0.00000
     14      20.7183      0.00000
     15      21.7194      0.00000
     16      21.9356      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2       0.7267      2.00000
      3       3.3339      2.00000
      4       3.3339      2.00000
      5       6.4435      0.00000
      6       7.7010      0.00000
      7      12.8754      0.00000
      8      12.8754      0.00000
      9      15.3359      0.00000
     10      15.4932      0.00000
     11      18.6547      0.00000
     12      19.0448      0.00000
     13      19.0448      0.00000
     14      20.7183      0.00000
     15      21.7194      0.00000
     16      21.9356      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9069      2.00000
      2      -1.0021      2.00000
      3       1.3792      2.00000
      4       3.6346      2.00000
      5       7.2709      0.00000
      6      11.4792      0.00000
      7      12.0914      0.00000
      8      12.6795      0.00000
      9      12.9986      0.00000
     10      13.3342      0.00000
     11      19.9446      0.00000
     12      20.5021      0.00000
     13      21.1799      0.00000
     14      21.2643      0.00000
     15      22.1159      0.00000
     16      23.0668      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9069      2.00000
      2      -1.0021      2.00000
      3       1.3792      2.00000
      4       3.6346      2.00000
      5       7.2709      0.00000
      6      11.4792      0.00000
      7      12.0914      0.00000
      8      12.6795      0.00000
      9      12.9986      0.00000
     10      13.3342      0.00000
     11      19.9446      0.00000
     12      20.5021      0.00000
     13      21.1799      0.00000
     14      21.2643      0.00000
     15      22.1159      0.00000
     16      23.0668      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9069      2.00000
      2      -1.0021      2.00000
      3       1.3792      2.00000
      4       3.6346      2.00000
      5       7.2709      0.00000
      6      11.4792      0.00000
      7      12.0914      0.00000
      8      12.6795      0.00000
      9      12.9986      0.00000
     10      13.3342      0.00000
     11      19.9446      0.00000
     12      20.5021      0.00000
     13      21.1799      0.00000
     14      21.2643      0.00000
     15      22.1159      0.00000
     16      23.0668      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9069      2.00000
      2      -1.0021      2.00000
      3       1.3792      2.00000
      4       3.6346      2.00000
      5       7.2709      0.00000
      6      11.4792      0.00000
      7      12.0914      0.00000
      8      12.6795      0.00000
      9      12.9986      0.00000
     10      13.3342      0.00000
     11      19.9446      0.00000
     12      20.5021      0.00000
     13      21.1799      0.00000
     14      21.2643      0.00000
     15      22.1159      0.00000
     16      23.0668      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9069      2.00000
      2      -1.0021      2.00000
      3       1.3792      2.00000
      4       3.6346      2.00000
      5       7.2709      0.00000
      6      11.4792      0.00000
      7      12.0914      0.00000
      8      12.6795      0.00000
      9      12.9986      0.00000
     10      13.3342      0.00000
     11      19.9446      0.00000
     12      20.5021      0.00000
     13      21.1799      0.00000
     14      21.2643      0.00000
     15      22.1159      0.00000
     16      23.0668      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9069      2.00000
      2      -1.0021      2.00000
      3       1.3792      2.00000
      4       3.6346      2.00000
      5       7.2709      0.00000
      6      11.4792      0.00000
      7      12.0914      0.00000
      8      12.6795      0.00000
      9      12.9986      0.00000
     10      13.3341      0.00000
     11      19.9446      0.00000
     12      20.5021      0.00000
     13      21.1799      0.00000
     14      21.2643      0.00000
     15      22.1159      0.00000
     16      23.0668      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
 18.423  25.703  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.703  35.864  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.180  -0.000  -0.000   7.789  -0.000  -0.000
 -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.789  -0.000
 -0.000  -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.789
 -0.000  -0.000   7.789  -0.000  -0.000  14.524  -0.000  -0.000
 -0.000  -0.000  -0.000   7.789  -0.000  -0.000  14.524  -0.000
 -0.000  -0.000  -0.000  -0.000   7.789  -0.000  -0.000  14.524
 total augmentation occupancy for first ion, spin component:            1
  5.633  -2.113  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -2.113   0.863   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   2.981  -0.000  -0.000  -0.658   0.000   0.000
 -0.000   0.000  -0.000   2.981  -0.000   0.000  -0.658   0.000
 -0.000   0.000  -0.000  -0.000   2.981   0.000   0.000  -0.658
  0.000  -0.000  -0.658   0.000   0.000   0.156  -0.000  -0.000
  0.000  -0.000   0.000  -0.658   0.000  -0.000   0.156  -0.000
  0.000  -0.000   0.000   0.000  -0.658  -0.000  -0.000   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.942   0.000   3.378
 
    CHARGE:  cpu time      0.0289: real time      0.0289
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.0817: real time      0.0816
    STRESS:  cpu time      0.1946: real time      0.1945
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0053: real time      0.0053
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.64560   -75.64560   -75.64560     0.00000     0.00000    -0.00000
  Hartree     5.32532     5.32532     5.32532    -0.00001    -0.00001    -0.00000
  E(xc)     -25.37788   -25.37788   -25.37788     0.00000     0.00000     0.00000
  Local     -29.94572   -29.94572   -29.94572     0.00003     0.00005     0.00002
  n-local    76.67815    76.67815    76.67815    -0.00000    -0.00001    -0.00000
  augment   -11.30717   -11.30717   -11.30717    -0.00001    -0.00001    -0.00000
  Kinetic    57.44929    57.44929    57.44929     0.00001     0.00002     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46921     0.46921     0.46921     0.00002     0.00005     0.00001
  in kB      18.38360    18.38365    18.38363     0.00089     0.00195     0.00054
  external pressure =       18.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.01 kB
  total pressure  =     19.40 kB
  Total+kin.    20.361      18.451      19.377       0.367       0.261       1.402

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.671E-04 -.929E-05 -.291E-04   -.863E-15 0.716E-15 -.109E-14   0.292E-04 0.226E-05 0.132E-04   0.345E-04 0.638E-05 0.145E-04
   0.652E-04 0.216E-04 0.265E-04   0.109E-14 -.685E-15 0.440E-15   -.282E-04 -.113E-04 -.102E-04   -.337E-04 -.935E-05 -.147E-04
 -----------------------------------------------------------------------------------------------
   -.199E-05 0.123E-04 -.255E-05   0.230E-15 0.309E-16 -.651E-15   0.973E-06 -.905E-05 0.296E-05   0.828E-06 -.297E-05 -.272E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000003     -0.000001     -0.000001
      1.36723      1.36723      1.36723         0.000003      0.000001      0.000002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.24231449 eV

  energy  without entropy=      -10.24231449  energy(sigma->0) =      -10.24231449
 


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


    POTLOK:  cpu time      0.0675: real time      0.0675


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


           RANDOM_SEED =         770380573                0                0
           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.242314  see above
  kinetic energy EKIN   =         0.038778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203536 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0014: real time      0.0019
    WAVPRE:  cpu time      0.0257: real time      0.0257
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0244: real time      0.0244
     LOOP+:  cpu time      5.0314: real time      5.0283


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0613: real time      0.0612
     EDDAV:  cpu time      0.2662: real time      0.2660
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0236: real time      0.0236
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3626: real time      0.3624

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.4168818E-03  (-0.4869596E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448859 magnetization 

 Broyden mixing:
  rms(total) = 0.20185E-02    rms(broyden)= 0.20185E-02
  rms(prec ) = 0.41395E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93605831
  -Hartree energ DENC   =       -15.97614743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96355673
  PAW double counting   =       862.50052569     -827.53969505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24727314
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24189753 eV

  energy without entropy =      -10.24189753  energy(sigma->0) =      -10.24189753


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0605: real time      0.0604
     EDDAV:  cpu time      0.3297: real time      0.3294
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0236: real time      0.0236
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.4256: real time      0.4252

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.3454125E-04  (-0.3438112E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448844 magnetization 

 Broyden mixing:
  rms(total) = 0.15953E-02    rms(broyden)= 0.15952E-02
  rms(prec ) = 0.30759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0865
  1.0865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93605831
  -Hartree energ DENC   =       -15.97618061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96354751
  PAW double counting   =       862.54047737     -827.57966462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24728045
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24193207 eV

  energy without entropy =      -10.24193207  energy(sigma->0) =      -10.24193207


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0606: real time      0.0606
     EDDAV:  cpu time      0.2812: real time      0.2810
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3485: real time      0.3483

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3272396E-06  (-0.2215191E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448844 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93605831
  -Hartree energ DENC   =       -15.97615030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96354677
  PAW double counting   =       862.54605997     -827.58524777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24724961
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24193240 eV

  energy without entropy =      -10.24193240  energy(sigma->0) =      -10.24193240


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3154       2 -83.3154
 
 
 
 E-fermi :   5.9662     XC(G=0):  -9.2588     alpha+bet :-11.7304

 val. band max:        5.7548794943   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4433558905   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.6884763962
 Fermi energy:         5.9661502332

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1115      2.00000
      2       5.6849      2.00000
      3       5.7273      2.00000
      4       5.7549      2.00000
      5       8.2156      0.00000
      6       8.2319      0.00000
      7       8.2574      0.00000
      8       8.8638      0.00000
      9      13.3772      0.00000
     10      13.3774      0.00000
     11      13.6041      0.00000
     12      16.8228      0.00000
     13      16.8418      0.00000
     14      16.8713      0.00000
     15      21.0130      0.00000
     16      28.5744      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7586      2.00000
      2       0.4337      2.00000
      3       4.7077      2.00000
      4       4.7533      2.00000
      5       7.3983      0.00000
      6       9.1541      0.00000
      7       9.2072      0.00000
      8      13.4905      0.00000
      9      13.6207      0.00000
     10      13.6407      0.00000
     11      14.6977      0.00000
     12      19.1539      0.00000
     13      20.1475      0.00000
     14      20.1584      0.00000
     15      22.2983      0.00000
     16      23.1784      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7621      2.00000
      2       0.4507      2.00000
      3       4.7079      2.00000
      4       4.7402      2.00000
      5       7.3906      0.00000
      6       9.1533      0.00000
      7       9.1908      0.00000
      8      13.4874      0.00000
      9      13.6375      0.00000
     10      13.6517      0.00000
     11      14.7063      0.00000
     12      19.1440      0.00000
     13      20.1516      0.00000
     14      20.1591      0.00000
     15      22.2947      0.00000
     16      23.1950      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7598      2.00000
      2       0.4398      2.00000
      3       4.7059      2.00000
      4       4.7505      2.00000
      5       7.3955      0.00000
      6       9.1517      0.00000
      7       9.2035      0.00000
      8      13.4893      0.00000
      9      13.6257      0.00000
     10      13.6457      0.00000
     11      14.7008      0.00000
     12      19.1504      0.00000
     13      20.1485      0.00000
     14      20.1591      0.00000
     15      22.2970      0.00000
     16      23.1882      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7546      2.00000
      2       0.4150      2.00000
      3       4.7266      2.00000
      4       4.7481      2.00000
      5       7.4070      0.00000
      6       9.1777      0.00000
      7       9.2026      0.00000
      8      13.4951      0.00000
      9      13.6098      0.00000
     10      13.6196      0.00000
     11      14.6882      0.00000
     12      19.1650      0.00000
     13      20.1476      0.00000
     14      20.1530      0.00000
     15      22.3025      0.00000
     16      23.1608      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2       0.7266      2.00000
      3       3.3262      2.00000
      4       3.3418      2.00000
      5       6.4434      0.00000
      6       7.7011      0.00000
      7      12.8750      0.00000
      8      12.8758      0.00000
      9      15.3359      0.00000
     10      15.4933      0.00000
     11      18.6544      0.00000
     12      19.0347      0.00000
     13      19.0555      0.00000
     14      20.7183      0.00000
     15      21.7177      0.00000
     16      21.9369      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2       0.7267      2.00000
      3       3.3229      2.00000
      4       3.3449      2.00000
      5       6.4434      0.00000
      6       7.7012      0.00000
      7      12.8749      0.00000
      8      12.8760      0.00000
      9      15.3358      0.00000
     10      15.4932      0.00000
     11      18.6547      0.00000
     12      19.0304      0.00000
     13      19.0596      0.00000
     14      20.7183      0.00000
     15      21.7186      0.00000
     16      21.9354      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2       0.7265      2.00000
      3       3.3322      2.00000
      4       3.3360      2.00000
      5       6.4435      0.00000
      6       7.7009      0.00000
      7      12.8752      0.00000
      8      12.8756      0.00000
      9      15.3360      0.00000
     10      15.4933      0.00000
     11      18.6541      0.00000
     12      19.0422      0.00000
     13      19.0482      0.00000
     14      20.7183      0.00000
     15      21.7169      0.00000
     16      21.9374      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9147      2.00000
      2      -0.9885      2.00000
      3       1.3822      2.00000
      4       3.6257      2.00000
      5       7.2598      0.00000
      6      11.4912      0.00000
      7      12.1025      0.00000
      8      12.6689      0.00000
      9      13.0038      0.00000
     10      13.3291      0.00000
     11      19.9311      0.00000
     12      20.5097      0.00000
     13      21.1883      0.00000
     14      21.2542      0.00000
     15      22.1243      0.00000
     16      23.0905      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9178      2.00000
      2      -0.9829      2.00000
      3       1.3835      2.00000
      4       3.6220      2.00000
      5       7.2553      0.00000
      6      11.4962      0.00000
      7      12.1071      0.00000
      8      12.6651      0.00000
      9      13.0057      0.00000
     10      13.3264      0.00000
     11      19.9256      0.00000
     12      20.5130      0.00000
     13      21.1918      0.00000
     14      21.2500      0.00000
     15      22.1277      0.00000
     16      23.1006      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9091      2.00000
      2      -0.9985      2.00000
      3       1.3799      2.00000
      4       3.6325      2.00000
      5       7.2678      0.00000
      6      11.4824      0.00000
      7      12.0945      0.00000
      8      12.6755      0.00000
      9      13.0000      0.00000
     10      13.3341      0.00000
     11      19.9411      0.00000
     12      20.5036      0.00000
     13      21.1821      0.00000
     14      21.2621      0.00000
     15      22.1179      0.00000
     16      23.0734      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8993      2.00000
      2      -1.0157      2.00000
      3       1.3763      2.00000
      4       3.6436      2.00000
      5       7.2820      0.00000
      6      11.4669      0.00000
      7      12.0802      0.00000
      8      12.6893      0.00000
      9      12.9940      0.00000
     10      13.3405      0.00000
     11      19.9581      0.00000
     12      20.4944      0.00000
     13      21.1717      0.00000
     14      21.2745      0.00000
     15      22.1078      0.00000
     16      23.0418      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9050      2.00000
      2      -1.0057      2.00000
      3       1.3786      2.00000
      4       3.6370      2.00000
      5       7.2739      0.00000
      6      11.4755      0.00000
      7      12.0883      0.00000
      8      12.6820      0.00000
      9      12.9981      0.00000
     10      13.3360      0.00000
     11      19.9480      0.00000
     12      20.5003      0.00000
     13      21.1779      0.00000
     14      21.2665      0.00000
     15      22.1143      0.00000
     16      23.0581      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8961      2.00000
      2      -1.0213      2.00000
      3       1.3751      2.00000
      4       3.6473      2.00000
      5       7.2866      0.00000
      6      11.4620      0.00000
      7      12.0757      0.00000
      8      12.6936      0.00000
      9      12.9918      0.00000
     10      13.3427      0.00000
     11      19.9637      0.00000
     12      20.4913      0.00000
     13      21.1683      0.00000
     14      21.2789      0.00000
     15      22.1043      0.00000
     16      23.0323      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
 18.423  25.703   0.000   0.000   0.000   0.000   0.000   0.000
 25.703  35.864   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.000   0.000   0.000   4.180   0.000   0.000   7.789   0.000
  0.000   0.000   0.000   0.000   4.180   0.000   0.000   7.789
  0.000   0.000   7.789   0.000   0.000  14.525   0.000   0.000
  0.000   0.000   0.000   7.789   0.000   0.000  14.525   0.000
  0.000   0.001   0.000   0.000   7.789   0.000   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.634  -2.114   0.002   0.008   0.011  -0.001  -0.003  -0.004
 -2.114   0.863  -0.001  -0.004  -0.005   0.000   0.001   0.002
  0.002  -0.001   2.982   0.013   0.009  -0.658  -0.004  -0.003
  0.008  -0.004   0.013   2.981   0.002  -0.004  -0.658  -0.001
  0.011  -0.005   0.009   0.002   2.981  -0.003  -0.001  -0.658
 -0.001   0.000  -0.658  -0.004  -0.003   0.156   0.001   0.001
 -0.003   0.001  -0.004  -0.658  -0.001   0.001   0.156   0.000
 -0.004   0.002  -0.003  -0.001  -0.658   0.001   0.000   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.942   0.000   3.378
 
    CHARGE:  cpu time      0.0269: real time      0.0269
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0821: real time      0.0820
    STRESS:  cpu time      0.1952: real time      0.1950
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.64663   -75.64417   -75.64536     0.32357     0.45641     0.08525
  Hartree     5.32530     5.32545     5.32538     0.03685     0.05197     0.00968
  E(xc)     -25.37794   -25.37798   -25.37796    -0.00278    -0.00392    -0.00074
  Local     -29.94478   -29.94736   -29.94611    -0.34293    -0.48374    -0.09020
  n-local    76.67826    76.67902    76.67866     0.06742     0.09507     0.01791
  augment   -11.30722   -11.30726   -11.30724    -0.00291    -0.00410    -0.00078
  Kinetic    57.44967    57.44945    57.44956    -0.04268    -0.06022    -0.01107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46948     0.46997     0.46974     0.03654     0.05147     0.01005
  in kB      18.39440    18.41345    18.40433     1.43151     2.01656     0.39372
  external pressure =       18.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.01 kB
  total pressure  =     19.42 kB
  Total+kin.    20.372      18.481      19.398       1.797       2.276       1.795

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+00 0.282E-01 0.100E+00   -.139E+00 -.277E-01 -.990E-01   -.851E-01 -.169E-01 -.605E-01   -.582E-03 -.105E-03 -.432E-03
   -.141E+00 -.282E-01 -.100E+00   0.139E+00 0.277E-01 0.990E-01   0.851E-01 0.169E-01 0.606E-01   0.585E-03 0.105E-03 0.432E-03
 -----------------------------------------------------------------------------------------------
   -.206E-05 -.119E-04 -.590E-05   0.222E-15 0.347E-16 -.652E-15   -.277E-05 0.124E-04 0.523E-05   0.311E-05 0.506E-07 0.692E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00294      2.73501      2.73655        -0.084269     -0.016417     -0.059836
      1.36429      1.36669      1.36514         0.084267      0.016417      0.059836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.24193240 eV

  energy  without entropy=      -10.24193240  energy(sigma->0) =      -10.24193240
 d Force =-0.3819583E-03[-0.764E-03,-0.270E-07]  d Energy =-0.3820924E-03 0.134E-06
 d Force =-0.6319988E-03[-0.126E-02,-0.819E-17]  d Ewald  =-0.6309367E-03-0.106E-05
 


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


    POTLOK:  cpu time      0.0678: real time      0.0678


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.241932  see above
  kinetic energy EKIN   =         0.038397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203535 eV

  maximum distance moved by ions :      0.85E-03

      MLFF:  cpu time      0.0012: real time      0.0018
 Prediction of Wavefunctions ALPHA= 0.990 BETA= 0.000
    WAVPRE:  cpu time      0.0307: real time      0.0307
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0243: real time      0.0243
     LOOP+:  cpu time      1.6492: real time      1.6493


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.3551: real time      0.3549
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0235: real time      0.0235
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.4509: real time      0.4506

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.1134670E-02  (-0.1243046E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448794 magnetization 

 Broyden mixing:
  rms(total) = 0.26884E-03    rms(broyden)= 0.26884E-03
  rms(prec ) = 0.50129E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93418196
  -Hartree energ DENC   =       -15.97643025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96354742
  PAW double counting   =       862.57774761     -827.61695747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24681091
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24079740 eV

  energy without entropy =      -10.24079740  energy(sigma->0) =      -10.24079740


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.2779: real time      0.2776
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3446

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.4436507E-06  (-0.4842559E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448794 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93418196
  -Hartree energ DENC   =       -15.97642134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96353503
  PAW double counting   =       862.66386168     -827.70307724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24679489
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24079785 eV

  energy without entropy =      -10.24079785  energy(sigma->0) =      -10.24079785


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3156       2 -83.3156
 
 
 
 E-fermi :   6.0156     XC(G=0):  -9.2588     alpha+bet :-11.7304

 val. band max:        5.7866434670   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4426549920   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.6560115250
 Fermi energy:         6.0156373046

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1117      2.00000
      2       5.6485      2.00000
      3       5.7324      2.00000
      4       5.7866      2.00000
      5       8.1966      0.00000
      6       8.2283      0.00000
      7       8.2792      0.00000
      8       8.8637      0.00000
      9      13.3772      0.00000
     10      13.3779      0.00000
     11      13.6036      0.00000
     12      16.8010      0.00000
     13      16.8382      0.00000
     14      16.8962      0.00000
     15      21.0128      0.00000
     16      28.5526      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7586      2.00000
      2       0.4325      2.00000
      3       4.6861      2.00000
      4       4.7760      2.00000
      5       7.3985      0.00000
      6       9.1287      0.00000
      7       9.2336      0.00000
      8      13.4877      0.00000
      9      13.6121      0.00000
     10      13.6503      0.00000
     11      14.6968      0.00000
     12      19.1544      0.00000
     13      20.1420      0.00000
     14      20.1637      0.00000
     15      22.2983      0.00000
     16      23.1697      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7656      2.00000
      2       0.4661      2.00000
      3       4.6863      2.00000
      4       4.7503      2.00000
      5       7.3835      0.00000
      6       9.1269      0.00000
      7       9.2012      0.00000
      8      13.4827      0.00000
      9      13.6442      0.00000
     10      13.6719      0.00000
     11      14.7140      0.00000
     12      19.1346      0.00000
     13      20.1503      0.00000
     14      20.1648      0.00000
     15      22.2918      0.00000
     16      23.2059      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7611      2.00000
      2       0.4445      2.00000
      3       4.6824      2.00000
      4       4.7707      2.00000
      5       7.3930      0.00000
      6       9.1239      0.00000
      7       9.2262      0.00000
      8      13.4858      0.00000
      9      13.6212      0.00000
     10      13.6605      0.00000
     11      14.7029      0.00000
     12      19.1472      0.00000
     13      20.1441      0.00000
     14      20.1651      0.00000
     15      22.2959      0.00000
     16      23.1808      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7508      2.00000
      2       0.3957      2.00000
      3       4.7234      2.00000
      4       4.7656      2.00000
      5       7.4157      0.00000
      6       9.1755      0.00000
      7       9.2246      0.00000
      8      13.4978      0.00000
      9      13.5890      0.00000
     10      13.6087      0.00000
     11      14.6781      0.00000
     12      19.1769      0.00000
     13      20.1422      0.00000
     14      20.1532      0.00000
     15      22.3066      0.00000
     16      23.1384      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2389      2.00000
      2       0.7263      2.00000
      3       3.3189      2.00000
      4       3.3494      2.00000
      5       6.4430      0.00000
      6       7.7011      0.00000
      7      12.8744      0.00000
      8      12.8763      0.00000
      9      15.3356      0.00000
     10      15.4932      0.00000
     11      18.6532      0.00000
     12      19.0254      0.00000
     13      19.0663      0.00000
     14      20.7180      0.00000
     15      21.7129      0.00000
     16      21.9407      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2389      2.00000
      2       0.7267      2.00000
      3       3.3122      2.00000
      4       3.3555      2.00000
      5       6.4427      0.00000
      6       7.7016      0.00000
      7      12.8744      0.00000
      8      12.8766      0.00000
      9      15.3353      0.00000
     10      15.4929      0.00000
     11      18.6543      0.00000
     12      19.0167      0.00000
     13      19.0741      0.00000
     14      20.7181      0.00000
     15      21.7164      0.00000
     16      21.9358      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2388      2.00000
      2       0.7258      2.00000
      3       3.3309      2.00000
      4       3.3379      2.00000
      5       6.4432      0.00000
      6       7.7006      0.00000
      7      12.8746      0.00000
      8      12.8758      0.00000
      9      15.3359      0.00000
     10      15.4936      0.00000
     11      18.6521      0.00000
     12      19.0400      0.00000
     13      19.0526      0.00000
     14      20.7179      0.00000
     15      21.7098      0.00000
     16      21.9401      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9225      2.00000
      2      -0.9754      2.00000
      3       1.3851      2.00000
      4       3.6172      2.00000
      5       7.2487      0.00000
      6      11.5025      0.00000
      7      12.1134      0.00000
      8      12.6571      0.00000
      9      13.0091      0.00000
     10      13.3254      0.00000
     11      19.9174      0.00000
     12      20.5162      0.00000
     13      21.1968      0.00000
     14      21.2444      0.00000
     15      22.1326      0.00000
     16      23.1126      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9286      2.00000
      2      -0.9644      2.00000
      3       1.3876      2.00000
      4       3.6096      2.00000
      5       7.2399      0.00000
      6      11.5125      0.00000
      7      12.1223      0.00000
      8      12.6503      0.00000
      9      13.0127      0.00000
     10      13.3194      0.00000
     11      19.9066      0.00000
     12      20.5230      0.00000
     13      21.2039      0.00000
     14      21.2361      0.00000
     15      22.1393      0.00000
     16      23.1333      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9115      2.00000
      2      -0.9950      2.00000
      3       1.3804      2.00000
      4       3.6309      2.00000
      5       7.2643      0.00000
      6      11.4855      0.00000
      7      12.0978      0.00000
      8      12.6688      0.00000
      9      13.0014      0.00000
     10      13.3366      0.00000
     11      19.9371      0.00000
     12      20.5034      0.00000
     13      21.1841      0.00000
     14      21.2605      0.00000
     15      22.1196      0.00000
     16      23.0804      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8922      2.00000
      2      -1.0289      2.00000
      3       1.3735      2.00000
      4       3.6524      2.00000
      5       7.2926      0.00000
      6      11.4542      0.00000
      7      12.0692      0.00000
      8      12.6981      0.00000
      9      12.9899      0.00000
     10      13.3474      0.00000
     11      19.9708      0.00000
     12      20.4863      0.00000
     13      21.1636      0.00000
     14      21.2843      0.00000
     15      22.1002      0.00000
     16      23.0154      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9034      2.00000
      2      -1.0095      2.00000
      3       1.3782      2.00000
      4       3.6392      2.00000
      5       7.2767      0.00000
      6      11.4705      0.00000
      7      12.0848      0.00000
      8      12.6841      0.00000
      9      12.9988      0.00000
     10      13.3381      0.00000
     11      19.9507      0.00000
     12      20.4984      0.00000
     13      21.1761      0.00000
     14      21.2676      0.00000
     15      22.1136      0.00000
     16      23.0451      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8859      2.00000
      2      -1.0399      2.00000
      3       1.3711      2.00000
      4       3.6595      2.00000
      5       7.3017      0.00000
      6      11.4448      0.00000
      7      12.0602      0.00000
      8      12.7073      0.00000
      9      12.9850      0.00000
     10      13.3514      0.00000
     11      19.9821      0.00000
     12      20.4801      0.00000
     13      21.1569      0.00000
     14      21.2932      0.00000
     15      22.0930      0.00000
     16      22.9976      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
 18.423  25.703   0.000   0.000   0.000   0.000   0.001   0.001
 25.703  35.864   0.000   0.000   0.001   0.000   0.001   0.001
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.000   0.000   0.000   4.180   0.000   0.000   7.789   0.000
  0.000   0.001   0.000   0.000   4.180   0.000   0.000   7.789
  0.000   0.000   7.789   0.000   0.000  14.525   0.000   0.000
  0.001   0.001   0.000   7.789   0.000   0.000  14.525   0.000
  0.001   0.001   0.000   0.000   7.789   0.000   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.637  -2.115   0.005   0.017   0.024  -0.002  -0.006  -0.008
 -2.115   0.864  -0.003  -0.008  -0.012   0.001   0.003   0.004
  0.005  -0.003   2.982   0.026   0.018  -0.658  -0.008  -0.006
  0.017  -0.008   0.026   2.982   0.005  -0.008  -0.658  -0.001
  0.024  -0.012   0.018   0.005   2.981  -0.006  -0.001  -0.658
 -0.002   0.001  -0.658  -0.008  -0.006   0.156   0.002   0.002
 -0.006   0.003  -0.008  -0.658  -0.001   0.002   0.156   0.000
 -0.008   0.004  -0.006  -0.001  -0.658   0.002   0.000   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.942   0.000   3.378
 
    CHARGE:  cpu time      0.0268: real time      0.0268
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0818: real time      0.0817
    STRESS:  cpu time      0.1947: real time      0.1946
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.64967   -75.63995   -75.64466     0.64435     0.90860     0.17120
  Hartree     5.32514     5.32571     5.32543     0.07294     0.10287     0.01931
  E(xc)     -25.37798   -25.37812   -25.37805    -0.00547    -0.00771    -0.00149
  Local     -29.94195   -29.95196   -29.94712    -0.68006    -0.95909    -0.18023
  n-local    76.67839    76.68126    76.67989     0.13282     0.18717     0.03590
  augment   -11.30728   -11.30742   -11.30735    -0.00596    -0.00840    -0.00164
  Kinetic    57.45059    57.44975    57.45016    -0.08437    -0.11911    -0.02176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47005     0.47209     0.47111     0.07423     0.10434     0.02130
  in kB      18.41667    18.49653    18.45812     2.90849     4.08793     0.83457
  external pressure =       18.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.99 kB
  total pressure  =     19.45 kB
  Total+kin.    20.356      18.563      19.432       3.267       4.342       2.209

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.275E+00 0.596E-01 0.196E+00   -.278E+00 -.589E-01 -.198E+00   -.166E+00 -.352E-01 -.118E+00   0.665E-03 0.940E-04 0.483E-03
   -.275E+00 -.595E-01 -.196E+00   0.278E+00 0.589E-01 0.198E+00   0.166E+00 0.352E-01 0.118E+00   -.674E-03 -.964E-04 -.483E-03
 -----------------------------------------------------------------------------------------------
   0.287E-04 0.137E-04 0.190E-05   0.222E-15 0.208E-16 -.611E-15   -.196E-04 -.109E-04 -.174E-05   -.843E-05 -.233E-05 0.302E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00586      2.73555      2.73862        -0.168255     -0.034424     -0.119699
      1.36137      1.36615      1.36308         0.168256      0.034424      0.119700
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.24079785 eV

  energy  without entropy=      -10.24079785  energy(sigma->0) =      -10.24079785
 d Force =-0.1134643E-02[-0.151E-02,-0.756E-03]  d Energy =-0.1134554E-02-0.893E-07
 d Force =-0.1877384E-02[-0.250E-02,-0.125E-02]  d Ewald  =-0.1876349E-02-0.103E-05
 


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


    POTLOK:  cpu time      0.0676: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.240798  see above
  kinetic energy EKIN   =         0.037265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203532 eV

  maximum distance moved by ions :      0.84E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0284: real time      0.0284
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0245: real time      0.0245
     LOOP+:  cpu time      1.3039: real time      1.3041


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0604: real time      0.0604
     EDDAV:  cpu time      0.2763: real time      0.2761
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0236
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3718: real time      0.3715

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.1881796E-02  (-0.4618487E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448981 magnetization 

 Broyden mixing:
  rms(total) = 0.19761E-02    rms(broyden)= 0.19761E-02
  rms(prec ) = 0.40539E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93112247
  -Hartree energ DENC   =       -15.97680317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96356885
  PAW double counting   =       862.62563024     -827.66485423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24604170
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23891561 eV

  energy without entropy =      -10.23891561  energy(sigma->0) =      -10.23891561


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0602: real time      0.0601
     EDDAV:  cpu time      0.3242: real time      0.3240
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0232: real time      0.0232
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.4193: real time      0.4189

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.3350026E-04  (-0.3321672E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448977 magnetization 

 Broyden mixing:
  rms(total) = 0.15642E-02    rms(broyden)= 0.15642E-02
  rms(prec ) = 0.30190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0933
  1.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93112247
  -Hartree energ DENC   =       -15.97677099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96355731
  PAW double counting   =       862.64923300     -827.68849460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24600210
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23894911 eV

  energy without entropy =      -10.23894911  energy(sigma->0) =      -10.23894911


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0604: real time      0.0603
     EDDAV:  cpu time      0.2836: real time      0.2834
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3507: real time      0.3504

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4164912E-06  (-0.2153005E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4448977 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93112247
  -Hartree energ DENC   =       -15.97667158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96355692
  PAW double counting   =       862.67207111     -827.71134901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24591818
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23894953 eV

  energy without entropy =      -10.23894953  energy(sigma->0) =      -10.23894953


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3158       2 -83.3158
 
 
 
 E-fermi :   6.0426     XC(G=0):  -9.2588     alpha+bet :-11.7304

 val. band max:        5.8185357731   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4414564144   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.6229206413
 Fermi energy:         6.0426348903

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1120      2.00000
      2       5.6122      2.00000
      3       5.7375      2.00000
      4       5.8185      2.00000
      5       8.1775      0.00000
      6       8.2244      0.00000
      7       8.3009      0.00000
      8       8.8634      0.00000
      9      13.3771      0.00000
     10      13.3787      0.00000
     11      13.6028      0.00000
     12      16.7790      0.00000
     13      16.8343      0.00000
     14      16.9213      0.00000
     15      21.0122      0.00000
     16      28.5215      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7587      2.00000
      2       0.4312      2.00000
      3       4.6647      2.00000
      4       4.7988      2.00000
      5       7.3984      0.00000
      6       9.1032      0.00000
      7       9.2600      0.00000
      8      13.4825      0.00000
      9      13.6053      0.00000
     10      13.6601      0.00000
     11      14.6956      0.00000
     12      19.1545      0.00000
     13      20.1368      0.00000
     14      20.1690      0.00000
     15      22.2982      0.00000
     16      23.1611      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7692      2.00000
      2       0.4815      2.00000
      3       4.6645      2.00000
      4       4.7604      2.00000
      5       7.3762      0.00000
      6       9.1005      0.00000
      7       9.2117      0.00000
      8      13.4773      0.00000
      9      13.6513      0.00000
     10      13.6919      0.00000
     11      14.7214      0.00000
     12      19.1254      0.00000
     13      20.1494      0.00000
     14      20.1704      0.00000
     15      22.2887      0.00000
     16      23.2167      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7625      2.00000
      2       0.4492      2.00000
      3       4.6589      2.00000
      4       4.7910      2.00000
      5       7.3903      0.00000
      6       9.0960      0.00000
      7       9.2488      0.00000
      8      13.4808      0.00000
      9      13.6175      0.00000
     10      13.6757      0.00000
     11      14.7048      0.00000
     12      19.1440      0.00000
     13      20.1399      0.00000
     14      20.1709      0.00000
     15      22.2946      0.00000
     16      23.1790      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7471      2.00000
      2       0.3763      2.00000
      3       4.7201      2.00000
      4       4.7829      2.00000
      5       7.4246      0.00000
      6       9.1733      0.00000
      7       9.2464      0.00000
      8      13.4993      0.00000
      9      13.5686      0.00000
     10      13.5984      0.00000
     11      14.6678      0.00000
     12      19.1882      0.00000
     13      20.1366      0.00000
     14      20.1535      0.00000
     15      22.3112      0.00000
     16      23.1157      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2393      2.00000
      2       0.7257      2.00000
      3       3.3117      2.00000
      4       3.3572      2.00000
      5       6.4421      0.00000
      6       7.7011      0.00000
      7      12.8736      0.00000
      8      12.8768      0.00000
      9      15.3351      0.00000
     10      15.4932      0.00000
     11      18.6511      0.00000
     12      19.0164      0.00000
     13      19.0777      0.00000
     14      20.7173      0.00000
     15      21.7054      0.00000
     16      21.9458      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2394      2.00000
      2       0.7267      2.00000
      3       3.3015      2.00000
      4       3.3661      2.00000
      5       6.4415      0.00000
      6       7.7022      0.00000
      7      12.8738      0.00000
      8      12.8772      0.00000
      9      15.3344      0.00000
     10      15.4924      0.00000
     11      18.6536      0.00000
     12      19.0031      0.00000
     13      19.0890      0.00000
     14      20.7175      0.00000
     15      21.7127      0.00000
     16      21.9365      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2392      2.00000
      2       0.7247      2.00000
      3       3.3302      2.00000
      4       3.3399      2.00000
      5       6.4427      0.00000
      6       7.7000      0.00000
      7      12.8736      0.00000
      8      12.8760      0.00000
      9      15.3358      0.00000
     10      15.4939      0.00000
     11      18.6488      0.00000
     12      19.0379      0.00000
     13      19.0581      0.00000
     14      20.7171      0.00000
     15      21.6989      0.00000
     16      21.9393      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9306      2.00000
      2      -0.9622      2.00000
      3       1.3878      2.00000
      4       3.6088      2.00000
      5       7.2372      0.00000
      6      11.5134      0.00000
      7      12.1242      0.00000
      8      12.6442      0.00000
      9      13.0146      0.00000
     10      13.3230      0.00000
     11      19.9035      0.00000
     12      20.5217      0.00000
     13      21.2051      0.00000
     14      21.2350      0.00000
     15      22.1409      0.00000
     16      23.1335      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9397      2.00000
      2      -0.9457      2.00000
      3       1.3916      2.00000
      4       3.5973      2.00000
      5       7.2242      0.00000
      6      11.5285      0.00000
      7      12.1375      0.00000
      8      12.6352      0.00000
      9      13.0194      0.00000
     10      13.3133      0.00000
     11      19.8875      0.00000
     12      20.5322      0.00000
     13      21.2157      0.00000
     14      21.2228      0.00000
     15      22.1507      0.00000
     16      23.1654      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9142      2.00000
      2      -0.9914      2.00000
      3       1.3805      2.00000
      4       3.6297      2.00000
      5       7.2602      0.00000
      6      11.4885      0.00000
      7      12.1014      0.00000
      8      12.6595      0.00000
      9      13.0028      0.00000
     10      13.3416      0.00000
     11      19.9329      0.00000
     12      20.5017      0.00000
     13      21.1859      0.00000
     14      21.2597      0.00000
     15      22.1210      0.00000
     16      23.0878      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8853      2.00000
      2      -1.0424      2.00000
      3       1.3707      2.00000
      4       3.6613      2.00000
      5       7.3031      0.00000
      6      11.4408      0.00000
      7      12.0580      0.00000
      8      12.7061      0.00000
      9      12.9864      0.00000
     10      13.3551      0.00000
     11      19.9829      0.00000
     12      20.4780      0.00000
     13      21.1560      0.00000
     14      21.2936      0.00000
     15      22.0931      0.00000
     16      22.9879      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9021      2.00000
      2      -1.0134      2.00000
      3       1.3779      2.00000
      4       3.6415      2.00000
      5       7.2796      0.00000
      6      11.4644      0.00000
      7      12.0808      0.00000
      8      12.6859      0.00000
      9      13.0009      0.00000
     10      13.3407      0.00000
     11      19.9528      0.00000
     12      20.4965      0.00000
     13      21.1746      0.00000
     14      21.2677      0.00000
     15      22.1140      0.00000
     16      23.0282      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8758      2.00000
      2      -1.0587      2.00000
      3       1.3671      2.00000
      4       3.6717      2.00000
      5       7.3167      0.00000
      6      11.4271      0.00000
      7      12.0447      0.00000
      8      12.7205      0.00000
      9      12.9787      0.00000
     10      13.3603      0.00000
     11      19.9998      0.00000
     12      20.4690      0.00000
     13      21.1460      0.00000
     14      21.3071      0.00000
     15      22.0822      0.00000
     16      22.9625      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
 18.423  25.703   0.000   0.000   0.001   0.000   0.001   0.001
 25.703  35.864   0.000   0.001   0.001   0.000   0.001   0.002
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.000   0.001   0.000   4.180   0.000   0.000   7.789   0.000
  0.001   0.001   0.000   0.000   4.180   0.000   0.000   7.789
  0.000   0.000   7.789   0.000   0.000  14.525   0.000   0.000
  0.001   0.001   0.000   7.789   0.000   0.000  14.525   0.000
  0.001   0.002   0.000   0.000   7.789   0.000   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.635  -2.114   0.008   0.025   0.035  -0.002  -0.008  -0.011
 -2.114   0.864  -0.004  -0.012  -0.017   0.001   0.004   0.005
  0.008  -0.004   2.982   0.038   0.027  -0.659  -0.012  -0.008
  0.025  -0.012   0.038   2.982   0.007  -0.012  -0.658  -0.002
  0.035  -0.017   0.027   0.007   2.981  -0.008  -0.002  -0.658
 -0.002   0.001  -0.659  -0.012  -0.008   0.156   0.003   0.002
 -0.008   0.004  -0.012  -0.658  -0.002   0.003   0.156   0.001
 -0.011   0.005  -0.008  -0.002  -0.658   0.002   0.001   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.943   0.000   3.378
 
    CHARGE:  cpu time      0.0269: real time      0.0269
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0814: real time      0.0814
    STRESS:  cpu time      0.1956: real time      0.1954
    FORCOR:  cpu time      0.0058: real time      0.0058
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.65460   -75.63310   -75.64352     0.95909     1.35206     0.25681
  Hartree     5.32486     5.32615     5.32553     0.10895     0.15362     0.02900
  E(xc)     -25.37801   -25.37832   -25.37817    -0.00821    -0.01157    -0.00227
  Local     -29.93723   -29.95956   -29.94873    -1.01427    -1.43009    -0.27047
  n-local    76.67846    76.68491    76.68178     0.19874     0.27990     0.05453
  augment   -11.30735   -11.30768   -11.30752    -0.00880    -0.01238    -0.00247
  Kinetic    57.45210    57.45024    57.45114    -0.12602    -0.17795    -0.03225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47104     0.47547     0.47333     0.10947     0.15359     0.03287
  in kB      18.45545    18.62904    18.54506     4.28888     6.01773     1.28798
  external pressure =       18.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.95 kB
  total pressure  =     19.50 kB
  Total+kin.    20.318      18.692      19.481       4.633       6.261       2.608

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.416E+00 0.959E-01 0.297E+00   -.415E+00 -.932E-01 -.296E+00   -.251E+00 -.562E-01 -.179E+00   -.558E-03 -.133E-03 -.417E-03
   -.416E+00 -.959E-01 -.297E+00   0.415E+00 0.932E-01 0.296E+00   0.251E+00 0.562E-01 0.179E+00   0.561E-03 0.133E-03 0.417E-03
 -----------------------------------------------------------------------------------------------
   0.477E-06 -.691E-05 -.710E-05   0.167E-15 0.139E-16 -.666E-15   -.499E-05 0.736E-05 0.663E-05   0.318E-05 0.571E-06 0.621E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00872      2.73607      2.74064        -0.250665     -0.053610     -0.178672
      1.35851      1.36562      1.36105         0.250663      0.053611      0.178672
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23894953 eV

  energy  without entropy=      -10.23894953  energy(sigma->0) =      -10.23894953
 d Force =-0.1847865E-02[-0.221E-02,-0.148E-02]  d Energy =-0.1848323E-02 0.458E-06
 d Force =-0.3060474E-02[-0.367E-02,-0.245E-02]  d Ewald  =-0.3059498E-02-0.977E-06
 


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


    POTLOK:  cpu time      0.0675: real time      0.0675


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.238950  see above
  kinetic energy EKIN   =         0.035422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203527 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0012: real time      0.0017
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0317: real time      0.0317
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0243: real time      0.0243
     LOOP+:  cpu time      1.6532: real time      1.6531


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0607: real time      0.0606
     EDDAV:  cpu time      0.2756: real time      0.2753
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0236
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.3716: real time      0.3713

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.2523499E-02  (-0.4314522E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449104 magnetization 

 Broyden mixing:
  rms(total) = 0.19274E-02    rms(broyden)= 0.19273E-02
  rms(prec ) = 0.39501E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.92699078
  -Hartree energ DENC   =       -15.97717968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96359320
  PAW double counting   =       862.68175424     -827.72104819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24487084
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23642561 eV

  energy without entropy =      -10.23642561  energy(sigma->0) =      -10.23642561


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0606: real time      0.0606
     EDDAV:  cpu time      0.3315: real time      0.3311
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0234: real time      0.0234
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4269

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.3091773E-04  (-0.3062000E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449092 magnetization 

 Broyden mixing:
  rms(total) = 0.15326E-02    rms(broyden)= 0.15326E-02
  rms(prec ) = 0.29174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  1.0875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.92699078
  -Hartree energ DENC   =       -15.97712641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96357900
  PAW double counting   =       862.71341194     -827.75275048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24481704
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23645653 eV

  energy without entropy =      -10.23645653  energy(sigma->0) =      -10.23645653


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0604: real time      0.0603
     EDDAV:  cpu time      0.2839: real time      0.2837
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3507

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4880448E-06  (-0.1969376E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.92699078
  -Hartree energ DENC   =       -15.97703122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96357272
  PAW double counting   =       862.76695371     -827.80631413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24473697
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23645702 eV

  energy without entropy =      -10.23645702  energy(sigma->0) =      -10.23645702


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3162       2 -83.3162
 
 
 
 E-fermi :   6.0699     XC(G=0):  -9.2589     alpha+bet :-11.7304

 val. band max:        5.8491587871   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4398614584   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.5907026712
 Fermi energy:         6.0699186106

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1124      2.00000
      2       5.5774      2.00000
      3       5.7425      2.00000
      4       5.8492      2.00000
      5       8.1590      0.00000
      6       8.2203      0.00000
      7       8.3218      0.00000
      8       8.8630      0.00000
      9      13.3770      0.00000
     10      13.3798      0.00000
     11      13.6017      0.00000
     12      16.7579      0.00000
     13      16.8305      0.00000
     14      16.9453      0.00000
     15      21.0115      0.00000
     16      28.4915      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7591      2.00000
      2       0.4299      2.00000
      3       4.6443      2.00000
      4       4.8207      2.00000
      5       7.3980      0.00000
      6       9.0786      0.00000
      7       9.2853      0.00000
      8      13.4756      0.00000
      9      13.6004      0.00000
     10      13.6697      0.00000
     11      14.6942      0.00000
     12      19.1546      0.00000
     13      20.1318      0.00000
     14      20.1742      0.00000
     15      22.2980      0.00000
     16      23.1528      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7728      2.00000
      2       0.4961      2.00000
      3       4.6437      2.00000
      4       4.7702      2.00000
      5       7.3692      0.00000
      6       9.0751      0.00000
      7       9.2218      0.00000
      8      13.4716      0.00000
      9      13.6583      0.00000
     10      13.7111      0.00000
     11      14.7284      0.00000
     12      19.1164      0.00000
     13      20.1487      0.00000
     14      20.1755      0.00000
     15      22.2859      0.00000
     16      23.2270      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7640      2.00000
      2       0.4535      2.00000
      3       4.6365      2.00000
      4       4.8106      2.00000
      5       7.3874      0.00000
      6       9.0692      0.00000
      7       9.2706      0.00000
      8      13.4749      0.00000
      9      13.6147      0.00000
     10      13.6905      0.00000
     11      14.7063      0.00000
     12      19.1407      0.00000
     13      20.1360      0.00000
     14      20.1766      0.00000
     15      22.2932      0.00000
     16      23.1774      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7437      2.00000
      2       0.3576      2.00000
      3       4.7170      2.00000
      4       4.7994      2.00000
      5       7.4330      0.00000
      6       9.1713      0.00000
      7       9.2673      0.00000
      8      13.4989      0.00000
      9      13.5496      0.00000
     10      13.5893      0.00000
     11      14.6578      0.00000
     12      19.1994      0.00000
     13      20.1311      0.00000
     14      20.1540      0.00000
     15      22.3155      0.00000
     16      23.0937      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2399      2.00000
      2       0.7249      2.00000
      3       3.3051      2.00000
      4       3.3646      2.00000
      5       6.4410      0.00000
      6       7.7011      0.00000
      7      12.8725      0.00000
      8      12.8774      0.00000
      9      15.3344      0.00000
     10      15.4932      0.00000
     11      18.6485      0.00000
     12      19.0082      0.00000
     13      19.0891      0.00000
     14      20.7165      0.00000
     15      21.6960      0.00000
     16      21.9481      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2401      2.00000
      2       0.7266      2.00000
      3       3.2913      2.00000
      4       3.3761      2.00000
      5       6.4399      0.00000
      6       7.7030      0.00000
      7      12.8732      0.00000
      8      12.8779      0.00000
      9      15.3332      0.00000
     10      15.4918      0.00000
     11      18.6528      0.00000
     12      18.9903      0.00000
     13      19.1035      0.00000
     14      20.7168      0.00000
     15      21.7080      0.00000
     16      21.9372      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2398      2.00000
      2       0.7232      2.00000
      3       3.3301      2.00000
      4       3.3417      2.00000
      5       6.4421      0.00000
      6       7.6992      0.00000
      7      12.8723      0.00000
      8      12.8764      0.00000
      9      15.3356      0.00000
     10      15.4944      0.00000
     11      18.6446      0.00000
     12      19.0361      0.00000
     13      19.0644      0.00000
     14      20.7161      0.00000
     15      21.6856      0.00000
     16      21.9387      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9386      2.00000
      2      -0.9497      2.00000
      3       1.3904      2.00000
      4       3.6009      2.00000
      5       7.2261      0.00000
      6      11.5235      0.00000
      7      12.1346      0.00000
      8      12.6307      0.00000
      9      13.0201      0.00000
     10      13.3219      0.00000
     11      19.8899      0.00000
     12      20.5262      0.00000
     13      21.2132      0.00000
     14      21.2263      0.00000
     15      22.1489      0.00000
     16      23.1522      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9505      2.00000
      2      -0.9279      2.00000
      3       1.3954      2.00000
      4       3.5855      2.00000
      5       7.2091      0.00000
      6      11.5436      0.00000
      7      12.1521      0.00000
      8      12.6200      0.00000
      9      13.0260      0.00000
     10      13.3080      0.00000
     11      19.8690      0.00000
     12      20.5406      0.00000
     13      21.2103      0.00000
     14      21.2274      0.00000
     15      22.1618      0.00000
     16      23.1954      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9171      2.00000
      2      -0.9880      2.00000
      3       1.3804      2.00000
      4       3.6289      2.00000
      5       7.2558      0.00000
      6      11.4914      0.00000
      7      12.1052      0.00000
      8      12.6482      0.00000
      9      13.0042      0.00000
     10      13.3486      0.00000
     11      19.9285      0.00000
     12      20.4987      0.00000
     13      21.1876      0.00000
     14      21.2595      0.00000
     15      22.1220      0.00000
     16      23.0954      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8790      2.00000
      2      -1.0553      2.00000
      3       1.3681      2.00000
      4       3.6698      2.00000
      5       7.3130      0.00000
      6      11.4275      0.00000
      7      12.0471      0.00000
      8      12.7132      0.00000
      9      12.9836      0.00000
     10      13.3632      0.00000
     11      19.9942      0.00000
     12      20.4698      0.00000
     13      21.1486      0.00000
     14      21.3021      0.00000
     15      22.0868      0.00000
     16      22.9602      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9011      2.00000
      2      -1.0173      2.00000
      3       1.3779      2.00000
      4       3.6436      2.00000
      5       7.2823      0.00000
      6      11.4574      0.00000
      7      12.0766      0.00000
      8      12.6873      0.00000
      9      13.0040      0.00000
     10      13.3435      0.00000
     11      19.9543      0.00000
     12      20.4947      0.00000
     13      21.1733      0.00000
     14      21.2667      0.00000
     15      22.1153      0.00000
     16      23.0086      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8664      2.00000
      2      -1.0767      2.00000
      3       1.3633      2.00000
      4       3.6833      2.00000
      5       7.3310      0.00000
      6      11.4097      0.00000
      7      12.0296      0.00000
      8      12.7331      0.00000
      9      12.9727      0.00000
     10      13.3693      0.00000
     11      20.0166      0.00000
     12      20.4582      0.00000
     13      21.1356      0.00000
     14      21.3205      0.00000
     15      22.0721      0.00000
     16      22.9281      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
 18.423  25.703   0.000   0.001   0.001   0.000   0.001   0.002
 25.703  35.865   0.000   0.001   0.001   0.000   0.002   0.002
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.001   0.001   0.000   4.180   0.000   0.000   7.789   0.000
  0.001   0.001   0.000   0.000   4.180   0.000   0.000   7.789
  0.000   0.000   7.789   0.000   0.000  14.525   0.000   0.000
  0.001   0.002   0.000   7.789   0.000   0.000  14.525   0.000
  0.002   0.002   0.000   0.000   7.789   0.000   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.636  -2.114   0.011   0.033   0.046  -0.003  -0.011  -0.015
 -2.114   0.864  -0.005  -0.016  -0.022   0.002   0.005   0.007
  0.011  -0.005   2.983   0.050   0.036  -0.659  -0.016  -0.011
  0.033  -0.016   0.050   2.982   0.010  -0.016  -0.658  -0.003
  0.046  -0.022   0.036   0.010   2.981  -0.011  -0.003  -0.658
 -0.003   0.002  -0.659  -0.016  -0.011   0.156   0.005   0.003
 -0.011   0.005  -0.016  -0.658  -0.003   0.005   0.156   0.001
 -0.015   0.007  -0.011  -0.003  -0.658   0.003   0.001   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.943   0.000   3.378
 
    CHARGE:  cpu time      0.0271: real time      0.0271
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0820: real time      0.0819
    STRESS:  cpu time      0.1961: real time      0.1960
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.66123   -75.62387   -75.64199     1.26459     1.78235     0.34088
  Hartree     5.32451     5.32674     5.32566     0.14357     0.20241     0.03839
  E(xc)     -25.37806   -25.37858   -25.37833    -0.01083    -0.01524    -0.00304
  Local     -29.93100   -29.96971   -29.95095    -1.33678    -1.88449    -0.35836
  n-local    76.67869    76.68984    76.68444     0.26196     0.36875     0.07287
  augment   -11.30747   -11.30803   -11.30776    -0.01164    -0.01637    -0.00333
  Kinetic    57.45413    57.45091    57.45247    -0.16592    -0.23437    -0.04213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47238     0.48011     0.47637     0.14496     0.20304     0.04528
  in kB      18.50804    18.81085    18.66410     5.67949     7.95496     1.77409
  external pressure =       18.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.90 kB
  total pressure  =     19.56 kB
  Total+kin.    20.260      18.870      19.544       6.001       8.183       3.016

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.549E+00 0.134E+00 0.394E+00   -.548E+00 -.130E+00 -.392E+00   -.331E+00 -.780E-01 -.237E+00   -.468E-03 -.121E-03 -.353E-03
   -.549E+00 -.134E+00 -.394E+00   0.548E+00 0.130E+00 0.392E+00   0.331E+00 0.780E-01 0.237E+00   0.470E-03 0.121E-03 0.354E-03
 -----------------------------------------------------------------------------------------------
   0.148E-07 -.566E-05 -.610E-05   0.222E-15 0.555E-16 -.611E-15   -.268E-05 0.566E-05 0.479E-05   0.217E-05 0.826E-06 0.107E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01149      2.73658      2.74261        -0.330965     -0.073737     -0.236346
      1.35574      1.36511      1.35909         0.330965      0.073738      0.236346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23645702 eV

  energy  without entropy=      -10.23645702  energy(sigma->0) =      -10.23645702
 d Force =-0.2491913E-02[-0.284E-02,-0.215E-02]  d Energy =-0.2492510E-02 0.598E-06
 d Force =-0.4132575E-02[-0.471E-02,-0.356E-02]  d Ewald  =-0.4131685E-02-0.890E-06
 


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


    POTLOK:  cpu time      0.0675: real time      0.0675


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.236457  see above
  kinetic energy EKIN   =         0.032937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203520 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0277: real time      0.0277
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0245: real time      0.0244
     LOOP+:  cpu time      1.6590: real time      1.6589


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.0610: real time      0.0610
     EDDAV:  cpu time      0.2756: real time      0.2753
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0235: real time      0.0235
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3715: real time      0.3712

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.3069813E-02  (-0.3983276E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449248 magnetization 

 Broyden mixing:
  rms(total) = 0.18556E-02    rms(broyden)= 0.18556E-02
  rms(prec ) = 0.37887E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.92194332
  -Hartree energ DENC   =       -15.97767377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96361233
  PAW double counting   =       862.80414077     -827.84352204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24346281
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23338671 eV

  energy without entropy =      -10.23338671  energy(sigma->0) =      -10.23338671


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0602: real time      0.0602
     EDDAV:  cpu time      0.3273: real time      0.3270
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0234: real time      0.0234
    MIXING:  cpu time      0.0052: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4224

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.2854280E-04  (-0.2825828E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449233 magnetization 

 Broyden mixing:
  rms(total) = 0.14662E-02    rms(broyden)= 0.14662E-02
  rms(prec ) = 0.27971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1066
  1.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.92194332
  -Hartree energ DENC   =       -15.97759007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96359755
  PAW double counting   =       862.83631863     -827.87575154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24338744
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23341526 eV

  energy without entropy =      -10.23341526  energy(sigma->0) =      -10.23341526


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.2912: real time      0.2909
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3582: real time      0.3580

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4502923E-06  (-0.1833383E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449233 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.92194332
  -Hartree energ DENC   =       -15.97748660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96358799
  PAW double counting   =       862.90420208     -827.94366375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24330270
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23341571 eV

  energy without entropy =      -10.23341571  energy(sigma->0) =      -10.23341571


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3167       2 -83.3167
 
 
 
 E-fermi :   6.0989     XC(G=0):  -9.2589     alpha+bet :-11.7304

 val. band max:        5.8785993901   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4379213276   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.5593219375
 Fermi energy:         6.0989411229

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1129      2.00000
      2       5.5442      2.00000
      3       5.7474      2.00000
      4       5.8786      2.00000
      5       8.1413      0.00000
      6       8.2159      0.00000
      7       8.3418      0.00000
      8       8.8625      0.00000
      9      13.3769      0.00000
     10      13.3812      0.00000
     11      13.6004      0.00000
     12      16.7376      0.00000
     13      16.8266      0.00000
     14      16.9682      0.00000
     15      21.0107      0.00000
     16      28.4668      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7595      2.00000
      2       0.4285      2.00000
      3       4.6250      2.00000
      4       4.8417      2.00000
      5       7.3975      0.00000
      6       9.0550      0.00000
      7       9.3096      0.00000
      8      13.4672      0.00000
      9      13.5971      0.00000
     10      13.6791      0.00000
     11      14.6927      0.00000
     12      19.1544      0.00000
     13      20.1272      0.00000
     14      20.1791      0.00000
     15      22.2977      0.00000
     16      23.1452      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7764      2.00000
      2       0.5101      2.00000
      3       4.6236      2.00000
      4       4.7797      2.00000
      5       7.3624      0.00000
      6       9.0505      0.00000
      7       9.2315      0.00000
      8      13.4656      0.00000
      9      13.6652      0.00000
     10      13.7295      0.00000
     11      14.7348      0.00000
     12      19.1078      0.00000
     13      20.1482      0.00000
     14      20.1803      0.00000
     15      22.2833      0.00000
     16      23.2371      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7656      2.00000
      2       0.4576      2.00000
      3       4.6151      2.00000
      4       4.8295      2.00000
      5       7.3845      0.00000
      6       9.0435      0.00000
      7       9.2914      0.00000
      8      13.4682      0.00000
      9      13.6124      0.00000
     10      13.7049      0.00000
     11      14.7076      0.00000
     12      19.1375      0.00000
     13      20.1324      0.00000
     14      20.1819      0.00000
     15      22.2918      0.00000
     16      23.1761      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7406      2.00000
      2       0.3397      2.00000
      3       4.7141      2.00000
      4       4.8150      2.00000
      5       7.4411      0.00000
      6       9.1693      0.00000
      7       9.2873      0.00000
      8      13.4958      0.00000
      9      13.5326      0.00000
     10      13.5815      0.00000
     11      14.6481      0.00000
     12      19.2101      0.00000
     13      20.1257      0.00000
     14      20.1547      0.00000
     15      22.3199      0.00000
     16      23.0725      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2407      2.00000
      2       0.7239      2.00000
      3       3.2988      2.00000
      4       3.3718      2.00000
      5       6.4397      0.00000
      6       7.7011      0.00000
      7      12.8713      0.00000
      8      12.8781      0.00000
      9      15.3336      0.00000
     10      15.4931      0.00000
     11      18.6453      0.00000
     12      19.0008      0.00000
     13      19.1004      0.00000
     14      20.7154      0.00000
     15      21.6853      0.00000
     16      21.9430      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2410      2.00000
      2       0.7266      2.00000
      3       3.2815      2.00000
      4       3.3857      2.00000
      5       6.4379      0.00000
      6       7.7041      0.00000
      7      12.8726      0.00000
      8      12.8787      0.00000
      9      15.3318      0.00000
     10      15.4910      0.00000
     11      18.6518      0.00000
     12      18.9783      0.00000
     13      19.1175      0.00000
     14      20.7160      0.00000
     15      21.7025      0.00000
     16      21.9377      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2404      2.00000
      2       0.7214      2.00000
      3       3.3303      2.00000
      4       3.3435      2.00000
      5       6.4413      0.00000
      6       7.6983      0.00000
      7      12.8708      0.00000
      8      12.8767      0.00000
      9      15.3354      0.00000
     10      15.4950      0.00000
     11      18.6395      0.00000
     12      19.0346      0.00000
     13      19.0713      0.00000
     14      20.7149      0.00000
     15      21.6709      0.00000
     16      21.9394      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9465      2.00000
      2      -0.9377      2.00000
      3       1.3929      2.00000
      4       3.5935      2.00000
      5       7.2151      0.00000
      6      11.5329      0.00000
      7      12.1446      0.00000
      8      12.6169      0.00000
      9      13.0255      0.00000
     10      13.3218      0.00000
     11      19.8767      0.00000
     12      20.5297      0.00000
     13      21.2182      0.00000
     14      21.2213      0.00000
     15      22.1566      0.00000
     16      23.1686      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9610      2.00000
      2      -0.9109      2.00000
      3       1.3991      2.00000
      4       3.5741      2.00000
      5       7.1944      0.00000
      6      11.5578      0.00000
      7      12.1660      0.00000
      8      12.6050      0.00000
      9      13.0322      0.00000
     10      13.3035      0.00000
     11      19.8510      0.00000
     12      20.5480      0.00000
     13      21.1987      0.00000
     14      21.2387      0.00000
     15      22.1723      0.00000
     16      23.2232      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9202      2.00000
      2      -0.9847      2.00000
      3       1.3802      2.00000
      4       3.6286      2.00000
      5       7.2512      0.00000
      6      11.4942      0.00000
      7      12.1090      0.00000
      8      12.6355      0.00000
      9      13.0056      0.00000
     10      13.3571      0.00000
     11      19.9240      0.00000
     12      20.4946      0.00000
     13      21.1891      0.00000
     14      21.2600      0.00000
     15      22.1227      0.00000
     16      23.1030      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8731      2.00000
      2      -1.0677      2.00000
      3       1.3656      2.00000
      4       3.6779      2.00000
      5       7.3224      0.00000
      6      11.4141      0.00000
      7      12.0365      0.00000
      8      12.7194      0.00000
      9      12.9813      0.00000
     10      13.3715      0.00000
     11      20.0045      0.00000
     12      20.4619      0.00000
     13      21.1417      0.00000
     14      21.3100      0.00000
     15      22.0811      0.00000
     16      22.9329      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9004      2.00000
      2      -1.0212      2.00000
      3       1.3780      2.00000
      4       3.6456      2.00000
      5       7.2849      0.00000
      6      11.4496      0.00000
      7      12.0722      0.00000
      8      12.6884      0.00000
      9      13.0082      0.00000
     10      13.3465      0.00000
     11      19.9553      0.00000
     12      20.4931      0.00000
     13      21.1723      0.00000
     14      21.2649      0.00000
     15      22.1175      0.00000
     16      22.9871      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8575      2.00000
      2      -1.0939      2.00000
      3       1.3597      2.00000
      4       3.6943      2.00000
      5       7.3447      0.00000
      6      11.3927      0.00000
      7      12.0150      0.00000
      8      12.7450      0.00000
      9      12.9671      0.00000
     10      13.3782      0.00000
     11      20.0324      0.00000
     12      20.4478      0.00000
     13      21.1258      0.00000
     14      21.3331      0.00000
     15      22.0626      0.00000
     16      22.8947      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
 18.423  25.703   0.000   0.001   0.001   0.000   0.001   0.002
 25.703  35.865   0.000   0.001   0.001   0.001   0.002   0.003
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.001   0.001   0.000   4.180   0.000   0.000   7.789   0.000
  0.001   0.001   0.000   0.000   4.180   0.000   0.000   7.789
  0.000   0.001   7.789   0.000   0.000  14.525   0.001   0.000
  0.001   0.002   0.000   7.789   0.000   0.001  14.525   0.000
  0.002   0.003   0.000   0.000   7.789   0.000   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.637  -2.115   0.014   0.041   0.057  -0.004  -0.013  -0.018
 -2.115   0.864  -0.007  -0.020  -0.027   0.002   0.006   0.009
  0.014  -0.007   2.983   0.062   0.044  -0.659  -0.020  -0.014
  0.041  -0.020   0.062   2.982   0.012  -0.019  -0.659  -0.004
  0.057  -0.027   0.044   0.012   2.981  -0.014  -0.004  -0.658
 -0.004   0.002  -0.659  -0.019  -0.014   0.156   0.006   0.004
 -0.013   0.006  -0.020  -0.659  -0.004   0.006   0.156   0.001
 -0.018   0.009  -0.014  -0.004  -0.658   0.004   0.001   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.943   0.000   3.379
 
    CHARGE:  cpu time      0.0268: real time      0.0268
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0814: real time      0.0814
    STRESS:  cpu time      0.1954: real time      0.1953
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.66929   -75.61264   -75.64011     1.55772     2.19514     0.42213
  Hartree     5.32407     5.32745     5.32581     0.17681     0.24923     0.04744
  E(xc)     -25.37812   -25.37891   -25.37853    -0.01335    -0.01878    -0.00380
  Local     -29.92343   -29.98208   -29.95365    -1.64619    -2.32045    -0.44308
  n-local    76.67899    76.69587    76.68768     0.32273     0.45409     0.09087
  augment   -11.30762   -11.30846   -11.30805    -0.01437    -0.02020    -0.00418
  Kinetic    57.45662    57.45173    57.45410    -0.20416    -0.28849    -0.05139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47404     0.48578     0.48008     0.17918     0.25055     0.05798
  in kB      18.57272    19.03283    18.80965     7.02030     9.81645     2.27181
  external pressure =       18.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.82 kB
  total pressure  =     19.63 kB
  Total+kin.    20.184      19.086      19.618       7.314      10.024       3.413

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.677E+00 0.175E+00 0.487E+00   -.676E+00 -.168E+00 -.485E+00   -.409E+00 -.101E+00 -.293E+00   -.444E-03 -.123E-03 -.336E-03
   -.677E+00 -.175E+00 -.487E+00   0.676E+00 0.168E+00 0.485E+00   0.409E+00 0.101E+00 0.293E+00   0.446E-03 0.123E-03 0.337E-03
 -----------------------------------------------------------------------------------------------
   -.445E-05 -.411E-05 -.208E-05   0.222E-15 0.833E-16 -.666E-15   0.168E-05 0.406E-05 0.170E-05   0.225E-05 0.635E-06 0.463E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01415      2.73707      2.74449        -0.408231     -0.094357     -0.292035
      1.35308      1.36463      1.35721         0.408230      0.094357      0.292035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23341571 eV

  energy  without entropy=      -10.23341571  energy(sigma->0) =      -10.23341571
 d Force =-0.3040788E-02[-0.336E-02,-0.272E-02]  d Energy =-0.3041308E-02 0.519E-06
 d Force =-0.5048243E-02[-0.558E-02,-0.451E-02]  d Ewald  =-0.5047462E-02-0.781E-06
 


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


    POTLOK:  cpu time      0.0676: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.233416  see above
  kinetic energy EKIN   =         0.029903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203512 eV

  maximum distance moved by ions :      0.74E-03

      MLFF:  cpu time      0.0011: real time      0.0017
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0282: real time      0.0282
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0245: real time      0.0244
     LOOP+:  cpu time      1.6604: real time      1.6603


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0603: real time      0.0602
     EDDAV:  cpu time      0.2750: real time      0.2748
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0237
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3704: real time      0.3701

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.3496527E-02  (-0.3585347E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449418 magnetization 

 Broyden mixing:
  rms(total) = 0.17715E-02    rms(broyden)= 0.17714E-02
  rms(prec ) = 0.35979E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91617655
  -Hartree energ DENC   =       -15.97822608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96363164
  PAW double counting   =       862.95270694     -827.99219490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24184233
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22991873 eV

  energy without entropy =      -10.22991873  energy(sigma->0) =      -10.22991873


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0604: real time      0.0604
     EDDAV:  cpu time      0.3272: real time      0.3270
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0234: real time      0.0234
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4223

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.2568057E-04  (-0.2541446E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449395 magnetization 

 Broyden mixing:
  rms(total) = 0.13900E-02    rms(broyden)= 0.13900E-02
  rms(prec ) = 0.26526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1349
  1.1349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91617655
  -Hartree energ DENC   =       -15.97812104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96361642
  PAW double counting   =       862.98354656     -828.02309206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24175394
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22994441 eV

  energy without entropy =      -10.22994441  energy(sigma->0) =      -10.22994441


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0603: real time      0.0602
     EDDAV:  cpu time      0.2885: real time      0.2883
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3555: real time      0.3551

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4124660E-06  (-0.1662515E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449395 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.91617655
  -Hartree energ DENC   =       -15.97800809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96360422
  PAW double counting   =       863.06414417     -828.10372382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24166254
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22994482 eV

  energy without entropy =      -10.22994482  energy(sigma->0) =      -10.22994482


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3173       2 -83.3173
 
 
 
 E-fermi :   6.1286     XC(G=0):  -9.2590     alpha+bet :-11.7304

 val. band max:        5.9065432180   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4357126128   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.5291693948
 Fermi energy:         6.1285780164

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1135      2.00000
      2       5.5129      2.00000
      3       5.7521      2.00000
      4       5.9065      2.00000
      5       8.1244      0.00000
      6       8.2115      0.00000
      7       8.3607      0.00000
      8       8.8620      0.00000
      9      13.3767      0.00000
     10      13.3827      0.00000
     11      13.5989      0.00000
     12      16.7183      0.00000
     13      16.8228      0.00000
     14      16.9899      0.00000
     15      21.0097      0.00000
     16      28.4442      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7601      2.00000
      2       0.4271      2.00000
      3       4.6068      2.00000
      4       4.8616      2.00000
      5       7.3969      0.00000
      6       9.0326      0.00000
      7       9.3326      0.00000
      8      13.4579      0.00000
      9      13.5951      0.00000
     10      13.6880      0.00000
     11      14.6910      0.00000
     12      19.1542      0.00000
     13      20.1229      0.00000
     14      20.1838      0.00000
     15      22.2972      0.00000
     16      23.1382      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7799      2.00000
      2       0.5232      2.00000
      3       4.6046      2.00000
      4       4.7886      2.00000
      5       7.3559      0.00000
      6       9.0273      0.00000
      7       9.2407      0.00000
      8      13.4597      0.00000
      9      13.6719      0.00000
     10      13.7469      0.00000
     11      14.7408      0.00000
     12      19.0996      0.00000
     13      20.1480      0.00000
     14      20.1847      0.00000
     15      22.2809      0.00000
     16      23.2466      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7672      2.00000
      2       0.4614      2.00000
      3       4.5949      2.00000
      4       4.8476      2.00000
      5       7.3816      0.00000
      6       9.0191      0.00000
      7       9.3112      0.00000
      8      13.4612      0.00000
      9      13.6107      0.00000
     10      13.7187      0.00000
     11      14.7086      0.00000
     12      19.1343      0.00000
     13      20.1291      0.00000
     14      20.1870      0.00000
     15      22.2904      0.00000
     16      23.1749      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7378      2.00000
      2       0.3228      2.00000
      3       4.7112      2.00000
      4       4.8298      2.00000
      5       7.4487      0.00000
      6       9.1675      0.00000
      7       9.3062      0.00000
      8      13.4888      0.00000
      9      13.5191      0.00000
     10      13.5754      0.00000
     11      14.6389      0.00000
     12      19.2203      0.00000
     13      20.1205      0.00000
     14      20.1555      0.00000
     15      22.3241      0.00000
     16      23.0523      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2415      2.00000
      2       0.7228      2.00000
      3       3.2931      2.00000
      4       3.3786      2.00000
      5       6.4381      0.00000
      6       7.7011      0.00000
      7      12.8699      0.00000
      8      12.8788      0.00000
      9      15.3327      0.00000
     10      15.4930      0.00000
     11      18.6417      0.00000
     12      18.9941      0.00000
     13      19.1114      0.00000
     14      20.7142      0.00000
     15      21.6740      0.00000
     16      21.9406      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2419      2.00000
      2       0.7265      2.00000
      3       3.2723      2.00000
      4       3.3947      2.00000
      5       6.4357      0.00000
      6       7.7052      0.00000
      7      12.8720      0.00000
      8      12.8794      0.00000
      9      15.3302      0.00000
     10      15.4902      0.00000
     11      18.6506      0.00000
     12      18.9672      0.00000
     13      19.1310      0.00000
     14      20.7150      0.00000
     15      21.6964      0.00000
     16      21.9383      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2411      2.00000
      2       0.7193      2.00000
      3       3.3310      2.00000
      4       3.3451      2.00000
      5       6.4404      0.00000
      6       7.6972      0.00000
      7      12.8691      0.00000
      8      12.8771      0.00000
      9      15.3351      0.00000
     10      15.4957      0.00000
     11      18.6340      0.00000
     12      19.0333      0.00000
     13      19.0784      0.00000
     14      20.7135      0.00000
     15      21.6555      0.00000
     16      21.9406      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9541      2.00000
      2      -0.9264      2.00000
      3       1.3951      2.00000
      4       3.5866      2.00000
      5       7.2046      0.00000
      6      11.5415      0.00000
      7      12.1539      0.00000
      8      12.6029      0.00000
      9      13.0309      0.00000
     10      13.3226      0.00000
     11      19.8639      0.00000
     12      20.5323      0.00000
     13      21.2110      0.00000
     14      21.2287      0.00000
     15      22.1639      0.00000
     16      23.1825      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9711      2.00000
      2      -0.8947      2.00000
      3       1.4025      2.00000
      4       3.5634      2.00000
      5       7.1804      0.00000
      6      11.5711      0.00000
      7      12.1792      0.00000
      8      12.5905      0.00000
      9      13.0382      0.00000
     10      13.2998      0.00000
     11      19.8339      0.00000
     12      20.5544      0.00000
     13      21.1882      0.00000
     14      21.2495      0.00000
     15      22.1823      0.00000
     16      23.2483      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9233      2.00000
      2      -0.9816      2.00000
      3       1.3797      2.00000
      4       3.6287      2.00000
      5       7.2465      0.00000
      6      11.4967      0.00000
      7      12.1128      0.00000
      8      12.6218      0.00000
      9      13.0069      0.00000
     10      13.3668      0.00000
     11      19.9196      0.00000
     12      20.4896      0.00000
     13      21.1904      0.00000
     14      21.2610      0.00000
     15      22.1231      0.00000
     16      23.1105      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8678      2.00000
      2      -1.0794      2.00000
      3       1.3633      2.00000
      4       3.6856      2.00000
      5       7.3312      0.00000
      6      11.4011      0.00000
      7      12.0264      0.00000
      8      12.7247      0.00000
      9      12.9795      0.00000
     10      13.3800      0.00000
     11      20.0139      0.00000
     12      20.4544      0.00000
     13      21.1353      0.00000
     14      21.3170      0.00000
     15      22.0760      0.00000
     16      22.9065      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9000      2.00000
      2      -1.0250      2.00000
      3       1.3783      2.00000
      4       3.6475      2.00000
      5       7.2873      0.00000
      6      11.4415      0.00000
      7      12.0677      0.00000
      8      12.6891      0.00000
      9      13.0131      0.00000
     10      13.3496      0.00000
     11      19.9557      0.00000
     12      20.4917      0.00000
     13      21.1715      0.00000
     14      21.2623      0.00000
     15      22.1203      0.00000
     16      22.9648      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8493      2.00000
      2      -1.1103      2.00000
      3       1.3564      2.00000
      4       3.7047      2.00000
      5       7.3576      0.00000
      6      11.3763      0.00000
      7      12.0011      0.00000
      8      12.7561      0.00000
      9      12.9619      0.00000
     10      13.3869      0.00000
     11      20.0470      0.00000
     12      20.4379      0.00000
     13      21.1166      0.00000
     14      21.3449      0.00000
     15      22.0539      0.00000
     16      22.8629      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
 18.423  25.703   0.000   0.001   0.001   0.000   0.002   0.002
 25.703  35.865   0.000   0.001   0.002   0.001   0.002   0.003
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.001   0.001   0.000   4.180   0.000   0.000   7.789   0.000
  0.001   0.002   0.000   0.000   4.180   0.000   0.000   7.789
  0.000   0.001   7.789   0.000   0.000  14.525   0.001   0.000
  0.002   0.002   0.000   7.789   0.000   0.001  14.525   0.000
  0.002   0.003   0.000   0.000   7.789   0.000   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.638  -2.116   0.017   0.048   0.067  -0.006  -0.015  -0.021
 -2.116   0.864  -0.008  -0.023  -0.032   0.003   0.007   0.010
  0.017  -0.008   2.984   0.073   0.052  -0.659  -0.023  -0.016
  0.048  -0.023   0.073   2.982   0.015  -0.023  -0.659  -0.005
  0.067  -0.032   0.052   0.015   2.981  -0.016  -0.005  -0.658
 -0.006   0.003  -0.659  -0.023  -0.016   0.156   0.007   0.005
 -0.015   0.007  -0.023  -0.659  -0.005   0.007   0.156   0.001
 -0.021   0.010  -0.016  -0.005  -0.658   0.005   0.001   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.971   0.000   1.689
    2        0.718   0.971   0.000   1.689
--------------------------------------------------
tot          1.436   1.943   0.000   3.379
 
    CHARGE:  cpu time      0.0268: real time      0.0268
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0815: real time      0.0815
    STRESS:  cpu time      0.1961: real time      0.1958
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.67847   -75.59984   -75.63797     1.83543     2.58627     0.49921
  Hartree     5.32358     5.32827     5.32600     0.20828     0.29359     0.05598
  E(xc)     -25.37819   -25.37928   -25.37875    -0.01575    -0.02214    -0.00453
  Local     -29.91482   -29.99619   -29.95674    -1.93924    -2.73343    -0.52321
  n-local    76.67935    76.70275    76.69141     0.38038     0.53501     0.10817
  augment   -11.30778   -11.30896   -11.30839    -0.01697    -0.02383    -0.00501
  Kinetic    57.45945    57.45267    57.45596    -0.24031    -0.33971    -0.05989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47593     0.49226     0.48434     0.21183     0.29575     0.07072
  in kB      18.64708    19.28674    18.97633     8.29950    11.58752     2.77086
  external pressure =       18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.74 kB
  total pressure  =     19.71 kB
  Total+kin.    20.093      19.333      19.701       8.559      11.771       3.794

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.799E+00 0.216E+00 0.576E+00   -.798E+00 -.207E+00 -.574E+00   -.482E+00 -.124E+00 -.347E+00   -.408E-03 -.119E-03 -.311E-03
   -.799E+00 -.216E+00 -.576E+00   0.798E+00 0.207E+00 0.574E+00   0.482E+00 0.124E+00 0.347E+00   0.408E-03 0.119E-03 0.312E-03
 -----------------------------------------------------------------------------------------------
   -.572E-06 -.220E-05 -.300E-05   0.333E-15 0.555E-16 -.555E-15   0.380E-07 0.214E-05 0.216E-05   0.477E-06 0.320E-06 0.806E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01667      2.73752      2.74627        -0.481637     -0.114998     -0.345109
      1.35057      1.36418      1.35542         0.481637      0.114998      0.345109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22994482 eV

  energy  without entropy=      -10.22994482  energy(sigma->0) =      -10.22994482
 d Force =-0.3470470E-02[-0.376E-02,-0.318E-02]  d Energy =-0.3470884E-02 0.414E-06
 d Force =-0.5767421E-02[-0.625E-02,-0.528E-02]  d Ewald  =-0.5766766E-02-0.656E-06
 


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


    POTLOK:  cpu time      0.0677: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.229945  see above
  kinetic energy EKIN   =         0.026442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  204.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203503 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0012: real time      0.0016
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0315: real time      0.0315
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0243: real time      0.0243
     LOOP+:  cpu time      1.6607: real time      1.6605


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




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


    POTLOK:  cpu time      0.0058: real time      0.0059
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.2753: real time      0.2750
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0238: real time      0.0238
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.3713: real time      0.3711

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.3784606E-02  (-0.3138957E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449600 magnetization 

 Broyden mixing:
  rms(total) = 0.16643E-02    rms(broyden)= 0.16643E-02
  rms(prec ) = 0.33663E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.90991969
  -Hartree energ DENC   =       -15.97881260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96365041
  PAW double counting   =       863.12184678     -828.16145681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.24007175
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22615980 eV

  energy without entropy =      -10.22615980  energy(sigma->0) =      -10.22615980


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.3233: real time      0.3231
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0237
    MIXING:  cpu time      0.0051: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.4190: real time      0.4186

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.2248517E-04  (-0.2224320E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449572 magnetization 

 Broyden mixing:
  rms(total) = 0.12984E-02    rms(broyden)= 0.12984E-02
  rms(prec ) = 0.24797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1609
  1.1609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.90991969
  -Hartree energ DENC   =       -15.97869799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96363410
  PAW double counting   =       863.15515866     -828.19483009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23997976
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22618229 eV

  energy without entropy =      -10.22618229  energy(sigma->0) =      -10.22618229


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0604: real time      0.0603
     EDDAV:  cpu time      0.2917: real time      0.2916
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3587: real time      0.3585

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3685422E-06  (-0.1465493E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.90991969
  -Hartree energ DENC   =       -15.97857630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96362043
  PAW double counting   =       863.24264634     -828.28235584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23988210
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22618266 eV

  energy without entropy =      -10.22618266  energy(sigma->0) =      -10.22618266


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3179       2 -83.3179
 
 
 
 E-fermi :   6.1589     XC(G=0):  -9.2591     alpha+bet :-11.7304

 val. band max:        5.9327140661   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4333240309   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.5006099648
 Fermi energy:         6.1589486782

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1141      2.00000
      2       5.4837      2.00000
      3       5.7564      2.00000
      4       5.9327      2.00000
      5       8.1085      0.00000
      6       8.2071      0.00000
      7       8.3784      0.00000
      8       8.8614      0.00000
      9      13.3766      0.00000
     10      13.3844      0.00000
     11      13.5973      0.00000
     12      16.7002      0.00000
     13      16.8192      0.00000
     14      17.0101      0.00000
     15      21.0086      0.00000
     16      28.4238      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7607      2.00000
      2       0.4257      2.00000
      3       4.5901      2.00000
      4       4.8802      2.00000
      5       7.3961      0.00000
      6       9.0116      0.00000
      7       9.3541      0.00000
      8      13.4482      0.00000
      9      13.5939      0.00000
     10      13.6964      0.00000
     11      14.6893      0.00000
     12      19.1538      0.00000
     13      20.1189      0.00000
     14      20.1881      0.00000
     15      22.2968      0.00000
     16      23.1317      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7833      2.00000
      2       0.5355      2.00000
      3       4.5868      2.00000
      4       4.7970      2.00000
      5       7.3497      0.00000
      6       9.0055      0.00000
      7       9.2493      0.00000
      8      13.4538      0.00000
      9      13.6782      0.00000
     10      13.7631      0.00000
     11      14.7463      0.00000
     12      19.0920      0.00000
     13      20.1480      0.00000
     14      20.1887      0.00000
     15      22.2787      0.00000
     16      23.2557      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7688      2.00000
      2       0.4649      2.00000
      3       4.5760      2.00000
      4       4.8645      2.00000
      5       7.3787      0.00000
      6       8.9963      0.00000
      7       9.3296      0.00000
      8      13.4541      0.00000
      9      13.6094      0.00000
     10      13.7316      0.00000
     11      14.7094      0.00000
     12      19.1312      0.00000
     13      20.1261      0.00000
     14      20.1916      0.00000
     15      22.2890      0.00000
     16      23.1738      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7353      2.00000
      2       0.3070      2.00000
      3       4.7085      2.00000
      4       4.8434      2.00000
      5       7.4558      0.00000
      6       9.1658      0.00000
      7       9.3239      0.00000
      8      13.4778      0.00000
      9      13.5095      0.00000
     10      13.5709      0.00000
     11      14.6302      0.00000
     12      19.2298      0.00000
     13      20.1155      0.00000
     14      20.1564      0.00000
     15      22.3282      0.00000
     16      23.0334      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2424      2.00000
      2       0.7216      2.00000
      3       3.2878      2.00000
      4       3.3850      2.00000
      5       6.4364      0.00000
      6       7.7011      0.00000
      7      12.8684      0.00000
      8      12.8796      0.00000
      9      15.3317      0.00000
     10      15.4930      0.00000
     11      18.6380      0.00000
     12      18.9882      0.00000
     13      19.1218      0.00000
     14      20.7129      0.00000
     15      21.6626      0.00000
     16      21.9415      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2429      2.00000
      2       0.7264      2.00000
      3       3.2637      2.00000
      4       3.4030      2.00000
      5       6.4333      0.00000
      6       7.7065      0.00000
      7      12.8713      0.00000
      8      12.8802      0.00000
      9      15.3284      0.00000
     10      15.4892      0.00000
     11      18.6494      0.00000
     12      18.9570      0.00000
     13      19.1438      0.00000
     14      20.7140      0.00000
     15      21.6902      0.00000
     16      21.9388      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2419      2.00000
      2       0.7171      2.00000
      3       3.3320      2.00000
      4       3.3466      2.00000
      5       6.4394      0.00000
      6       7.6960      0.00000
      7      12.8672      0.00000
      8      12.8775      0.00000
      9      15.3348      0.00000
     10      15.4964      0.00000
     11      18.6282      0.00000
     12      19.0323      0.00000
     13      19.0855      0.00000
     14      20.7120      0.00000
     15      21.6402      0.00000
     16      21.9419      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9614      2.00000
      2      -0.9159      2.00000
      3       1.3972      2.00000
      4       3.5803      2.00000
      5       7.1946      0.00000
      6      11.5493      0.00000
      7      12.1627      0.00000
      8      12.5893      0.00000
      9      13.0361      0.00000
     10      13.3240      0.00000
     11      19.8519      0.00000
     12      20.5340      0.00000
     13      21.2046      0.00000
     14      21.2357      0.00000
     15      22.1707      0.00000
     16      23.1938      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9807      2.00000
      2      -0.8797      2.00000
      3       1.4057      2.00000
      4       3.5534      2.00000
      5       7.1673      0.00000
      6      11.5834      0.00000
      7      12.1914      0.00000
      8      12.5766      0.00000
      9      13.0437      0.00000
     10      13.2967      0.00000
     11      19.8178      0.00000
     12      20.5599      0.00000
     13      21.1786      0.00000
     14      21.2598      0.00000
     15      22.1916      0.00000
     16      23.2703      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9264      2.00000
      2      -0.9787      2.00000
      3       1.3791      2.00000
      4       3.6291      2.00000
      5       7.2418      0.00000
      6      11.4990      0.00000
      7      12.1165      0.00000
      8      12.6078      0.00000
      9      13.0082      0.00000
     10      13.3771      0.00000
     11      19.9153      0.00000
     12      20.4840      0.00000
     13      21.1914      0.00000
     14      21.2624      0.00000
     15      22.1233      0.00000
     16      23.1177      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8630      2.00000
      2      -1.0904      2.00000
      3       1.3612      2.00000
      4       3.6929      2.00000
      5       7.3393      0.00000
      6      11.3885      0.00000
      7      12.0168      0.00000
      8      12.7293      0.00000
      9      12.9781      0.00000
     10      13.3885      0.00000
     11      20.0222      0.00000
     12      20.4473      0.00000
     13      21.1294      0.00000
     14      21.3233      0.00000
     15      22.0717      0.00000
     16      22.8815      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8999      2.00000
      2      -1.0285      2.00000
      3       1.3788      2.00000
      4       3.6492      2.00000
      5       7.2895      0.00000
      6      11.4331      0.00000
      7      12.0632      0.00000
      8      12.6895      0.00000
      9      13.0184      0.00000
     10      13.3527      0.00000
     11      19.9556      0.00000
     12      20.4905      0.00000
     13      21.1710      0.00000
     14      21.2592      0.00000
     15      22.1236      0.00000
     16      22.9425      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8418      2.00000
      2      -1.1256      2.00000
      3       1.3533      2.00000
      4       3.7143      2.00000
      5       7.3695      0.00000
      6      11.3607      0.00000
      7      11.9881      0.00000
      8      12.7663      0.00000
      9      12.9572      0.00000
     10      13.3953      0.00000
     11      20.0602      0.00000
     12      20.4288      0.00000
     13      21.1083      0.00000
     14      21.3557      0.00000
     15      22.0460      0.00000
     16      22.8331      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
 18.423  25.703   0.000   0.001   0.001   0.001   0.002   0.003
 25.703  35.865   0.000   0.001   0.002   0.001   0.003   0.004
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.001   0.001   0.000   4.180   0.000   0.000   7.789   0.000
  0.001   0.002   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.000   0.000  14.525   0.001   0.001
  0.002   0.003   0.000   7.789   0.000   0.001  14.525   0.000
  0.003   0.004   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.639  -2.116   0.020   0.055   0.077  -0.007  -0.018  -0.025
 -2.116   0.865  -0.010  -0.027  -0.037   0.003   0.008   0.012
  0.020  -0.010   2.984   0.083   0.059  -0.659  -0.026  -0.019
  0.055  -0.027   0.083   2.982   0.017  -0.026  -0.659  -0.005
  0.077  -0.037   0.059   0.017   2.980  -0.019  -0.005  -0.658
 -0.007   0.003  -0.659  -0.026  -0.019   0.156   0.008   0.005
 -0.018   0.008  -0.026  -0.659  -0.005   0.008   0.156   0.002
 -0.025   0.012  -0.019  -0.005  -0.658   0.005   0.002   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.689
    2        0.718   0.972   0.000   1.689
--------------------------------------------------
tot          1.436   1.943   0.000   3.379
 
    CHARGE:  cpu time      0.0272: real time      0.0271
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0815: real time      0.0815
    STRESS:  cpu time      0.1947: real time      0.1946
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.68841   -75.58596   -75.63565     2.09481     2.95176     0.57073
  Hartree     5.32305     5.32916     5.32620     0.23767     0.33503     0.06388
  E(xc)     -25.37827   -25.37968   -25.37900    -0.01798    -0.02527    -0.00523
  Local     -29.90552   -30.01147   -29.96010    -2.21286    -3.11928    -0.59734
  n-local    76.67977    76.71023    76.69546     0.43429     0.61067     0.12444
  augment   -11.30797   -11.30950   -11.30876    -0.01939    -0.02722    -0.00580
  Kinetic    57.46253    57.45370    57.45798    -0.27401    -0.38755    -0.06753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47800     0.49930     0.48896     0.24252     0.33814     0.08317
  in kB      18.72822    19.56247    19.15726     9.50209    13.24832     3.25844
  external pressure =       19.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =     19.79 kB
  Total+kin.    19.990      19.601      19.789       9.723      13.405       4.151

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.914E+00 0.257E+00 0.660E+00   -.912E+00 -.245E+00 -.657E+00   -.551E+00 -.147E+00 -.398E+00   -.375E-03 -.114E-03 -.286E-03
   -.914E+00 -.257E+00 -.660E+00   0.912E+00 0.245E+00 0.657E+00   0.551E+00 0.147E+00 0.398E+00   0.376E-03 0.114E-03 0.286E-03
 -----------------------------------------------------------------------------------------------
   -.137E-05 -.482E-06 0.775E-06   0.222E-15 0.555E-16 -.555E-15   0.841E-06 0.535E-06 -.551E-06   0.421E-06 0.612E-07 -.154E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01902      2.73793      2.74793        -0.550395     -0.135148     -0.394953
      1.34821      1.36376      1.35376         0.550395      0.135148      0.394953
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22618266 eV

  energy  without entropy=      -10.22618266  energy(sigma->0) =      -10.22618266
 d Force =-0.3761845E-02[-0.401E-02,-0.351E-02]  d Energy =-0.3762165E-02 0.320E-06
 d Force =-0.6257388E-02[-0.668E-02,-0.583E-02]  d Ewald  =-0.6256864E-02-0.524E-06
 


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


    POTLOK:  cpu time      0.0677: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.226183  see above
  kinetic energy EKIN   =         0.022690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  175.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203493 eV

  maximum distance moved by ions :      0.64E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0281: real time      0.0281
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0244: real time      0.0244
     LOOP+:  cpu time      1.6569: real time      1.6570


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0605: real time      0.0604
     EDDAV:  cpu time      0.2723: real time      0.2720
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0236: real time      0.0236
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3680: real time      0.3675

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.3920553E-02  (-0.2660531E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449784 magnetization 

 Broyden mixing:
  rms(total) = 0.15370E-02    rms(broyden)= 0.15369E-02
  rms(prec ) = 0.30984E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.90342560
  -Hartree energ DENC   =       -15.97940956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96366781
  PAW double counting   =       863.30506555     -828.34480819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23822270
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22226174 eV

  energy without entropy =      -10.22226174  energy(sigma->0) =      -10.22226174


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.3194: real time      0.3192
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0237
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.4151: real time      0.4148

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1905249E-04  (-0.1883671E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449757 magnetization 

 Broyden mixing:
  rms(total) = 0.11943E-02    rms(broyden)= 0.11943E-02
  rms(prec ) = 0.22814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1776
  1.1776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.90342560
  -Hartree energ DENC   =       -15.97928755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96365088
  PAW double counting   =       863.34332669     -828.38313212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23812751
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22228079 eV

  energy without entropy =      -10.22228079  energy(sigma->0) =      -10.22228079


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0604: real time      0.0604
     EDDAV:  cpu time      0.2847: real time      0.2844
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3518: real time      0.3515

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3209129E-06  (-0.1251631E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449757 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.90342560
  -Hartree energ DENC   =       -15.97916443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96363639
  PAW double counting   =       863.43171839     -828.47156426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23803001
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22228111 eV

  energy without entropy =      -10.22228111  energy(sigma->0) =      -10.22228111


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3185       2 -83.3185
 
 
 
 E-fermi :   6.1708     XC(G=0):  -9.2592     alpha+bet :-11.7304

 val. band max:        5.9568491413   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4308520792   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.4740029379
 Fermi energy:         6.1707981574

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1147      2.00000
      2       5.4571      2.00000
      3       5.7604      2.00000
      4       5.9568      2.00000
      5       8.0938      0.00000
      6       8.2030      0.00000
      7       8.3945      0.00000
      8       8.8608      0.00000
      9      13.3765      0.00000
     10      13.3861      0.00000
     11      13.5956      0.00000
     12      16.6834      0.00000
     13      16.8159      0.00000
     14      17.0286      0.00000
     15      21.0076      0.00000
     16      28.4048      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7613      2.00000
      2       0.4243      2.00000
      3       4.5748      2.00000
      4       4.8973      2.00000
      5       7.3952      0.00000
      6       8.9923      0.00000
      7       9.3739      0.00000
      8      13.4386      0.00000
      9      13.5933      0.00000
     10      13.7042      0.00000
     11      14.6876      0.00000
     12      19.1534      0.00000
     13      20.1154      0.00000
     14      20.1921      0.00000
     15      22.2963      0.00000
     16      23.1256      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7865      2.00000
      2       0.5468      2.00000
      3       4.5705      2.00000
      4       4.8046      2.00000
      5       7.3440      0.00000
      6       8.9855      0.00000
      7       9.2571      0.00000
      8      13.4483      0.00000
      9      13.6840      0.00000
     10      13.7779      0.00000
     11      14.7511      0.00000
     12      19.0849      0.00000
     13      20.1482      0.00000
     14      20.1923      0.00000
     15      22.2766      0.00000
     16      23.2641      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7704      2.00000
      2       0.4680      2.00000
      3       4.5588      2.00000
      4       4.8801      2.00000
      5       7.3760      0.00000
      6       8.9753      0.00000
      7       9.3465      0.00000
      8      13.4472      0.00000
      9      13.6084      0.00000
     10      13.7434      0.00000
     11      14.7100      0.00000
     12      19.1284      0.00000
     13      20.1234      0.00000
     14      20.1959      0.00000
     15      22.2877      0.00000
     16      23.1728      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7331      2.00000
      2       0.2925      2.00000
      3       4.7060      2.00000
      4       4.8559      2.00000
      5       7.4623      0.00000
      6       9.1641      0.00000
      7       9.3401      0.00000
      8      13.4648      0.00000
      9      13.5022      0.00000
     10      13.5679      0.00000
     11      14.6222      0.00000
     12      19.2385      0.00000
     13      20.1108      0.00000
     14      20.1574      0.00000
     15      22.3321      0.00000
     16      23.0160      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2434      2.00000
      2       0.7204      2.00000
      3       3.2832      2.00000
      4       3.3909      2.00000
      5       6.4347      0.00000
      6       7.7011      0.00000
      7      12.8669      0.00000
      8      12.8805      0.00000
      9      15.3306      0.00000
     10      15.4929      0.00000
     11      18.6341      0.00000
     12      18.9831      0.00000
     13      19.1316      0.00000
     14      20.7116      0.00000
     15      21.6515      0.00000
     16      21.9427      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2440      2.00000
      2       0.7263      2.00000
      3       3.2558      2.00000
      4       3.4106      2.00000
      5       6.4309      0.00000
      6       7.7077      0.00000
      7      12.8707      0.00000
      8      12.8810      0.00000
      9      15.3266      0.00000
     10      15.4883      0.00000
     11      18.6482      0.00000
     12      18.9478      0.00000
     13      19.1555      0.00000
     14      20.7129      0.00000
     15      21.6840      0.00000
     16      21.9393      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2428      2.00000
      2       0.7148      2.00000
      3       3.3333      2.00000
      4       3.3479      2.00000
      5       6.4384      0.00000
      6       7.6948      0.00000
      7      12.8653      0.00000
      8      12.8779      0.00000
      9      15.3345      0.00000
     10      15.4972      0.00000
     11      18.6223      0.00000
     12      19.0316      0.00000
     13      19.0924      0.00000
     14      20.7104      0.00000
     15      21.6255      0.00000
     16      21.9432      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9682      2.00000
      2      -0.9063      2.00000
      3       1.3990      2.00000
      4       3.5746      2.00000
      5       7.1853      0.00000
      6      11.5562      0.00000
      7      12.1706      0.00000
      8      12.5764      0.00000
      9      13.0410      0.00000
     10      13.3259      0.00000
     11      19.8407      0.00000
     12      20.5349      0.00000
     13      21.1989      0.00000
     14      21.2422      0.00000
     15      22.1770      0.00000
     16      23.2025      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9895      2.00000
      2      -0.8659      2.00000
      3       1.4086      2.00000
      4       3.5443      2.00000
      5       7.1551      0.00000
      6      11.5944      0.00000
      7      12.2026      0.00000
      8      12.5637      0.00000
      9      13.0487      0.00000
     10      13.2942      0.00000
     11      19.8029      0.00000
     12      20.5645      0.00000
     13      21.1702      0.00000
     14      21.2693      0.00000
     15      22.2002      0.00000
     16      23.2886      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9294      2.00000
      2      -0.9761      2.00000
      3       1.3784      2.00000
      4       3.6297      2.00000
      5       7.2372      0.00000
      6      11.5010      0.00000
      7      12.1201      0.00000
      8      12.5939      0.00000
      9      13.0094      0.00000
     10      13.3875      0.00000
     11      19.9112      0.00000
     12      20.4780      0.00000
     13      21.1923      0.00000
     14      21.2640      0.00000
     15      22.1232      0.00000
     16      23.1244      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8588      2.00000
      2      -1.1005      2.00000
      3       1.3593      2.00000
      4       3.6995      2.00000
      5       7.3467      0.00000
      6      11.3767      0.00000
      7      12.0080      0.00000
      8      12.7330      0.00000
      9      12.9771      0.00000
     10      13.3966      0.00000
     11      20.0294      0.00000
     12      20.4409      0.00000
     13      21.1241      0.00000
     14      21.3287      0.00000
     15      22.0680      0.00000
     16      22.8582      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8999      2.00000
      2      -1.0318      2.00000
      3       1.3793      2.00000
      4       3.6506      2.00000
      5       7.2915      0.00000
      6      11.4249      0.00000
      7      12.0590      0.00000
      8      12.6897      0.00000
      9      13.0241      0.00000
     10      13.3558      0.00000
     11      19.9552      0.00000
     12      20.4894      0.00000
     13      21.1707      0.00000
     14      21.2557      0.00000
     15      22.1272      0.00000
     16      22.9209      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8350      2.00000
      2      -1.1396      2.00000
      3       1.3505      2.00000
      4       3.7231      2.00000
      5       7.3805      0.00000
      6      11.3462      0.00000
      7      11.9761      0.00000
      8      12.7755      0.00000
      9      12.9529      0.00000
     10      13.4033      0.00000
     11      20.0719      0.00000
     12      20.4206      0.00000
     13      21.1007      0.00000
     14      21.3655      0.00000
     15      22.0390      0.00000
     16      22.8057      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
 18.423  25.703   0.000   0.001   0.002   0.001   0.002   0.003
 25.703  35.865   0.000   0.002   0.002   0.001   0.003   0.004
  0.000   0.000   4.180   0.000   0.000   7.789   0.000   0.000
  0.001   0.002   0.000   4.180   0.000   0.000   7.789   0.000
  0.002   0.002   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.000   0.000  14.525   0.001   0.001
  0.002   0.003   0.000   7.789   0.000   0.001  14.525   0.000
  0.003   0.004   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.640  -2.117   0.023   0.062   0.086  -0.008  -0.020  -0.027
 -2.117   0.865  -0.012  -0.030  -0.041   0.004   0.009   0.013
  0.023  -0.012   2.985   0.093   0.066  -0.659  -0.029  -0.021
  0.062  -0.030   0.093   2.983   0.019  -0.029  -0.659  -0.006
  0.086  -0.041   0.066   0.019   2.980  -0.021  -0.006  -0.658
 -0.008   0.004  -0.659  -0.029  -0.021   0.156   0.008   0.006
 -0.020   0.009  -0.029  -0.659  -0.006   0.008   0.156   0.002
 -0.027   0.013  -0.021  -0.006  -0.658   0.006   0.002   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.943   0.000   3.379
 
    CHARGE:  cpu time      0.0269: real time      0.0269
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0817: real time      0.0816
    STRESS:  cpu time      0.1941: real time      0.1940
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.69871   -75.57156   -75.63325     2.33314     3.28790     0.63531
  Hartree     5.32250     5.33008     5.32641     0.26467     0.37314     0.07099
  E(xc)     -25.37835   -25.38010   -25.37925    -0.02004    -0.02816    -0.00586
  Local     -29.89588   -30.02733   -29.96359    -2.46418    -3.47406    -0.66406
  n-local    76.68022    76.71801    76.69968     0.48386     0.68030     0.13933
  augment   -11.30816   -11.31007   -11.30914    -0.02163    -0.03035    -0.00653
  Kinetic    57.46572    57.45477    57.46008    -0.30493    -0.43151    -0.07418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48016     0.50661     0.49376     0.27089     0.37726     0.09499
  in kB      18.81274    19.84911    19.34544    10.61333    14.78102     3.72178
  external pressure =       19.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.54 kB
  total pressure  =     19.88 kB
  Total+kin.    19.880      19.880      19.878      10.794      14.908       4.476

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+01 0.296E+00 0.738E+00   -.102E+01 -.282E+00 -.735E+00   -.615E+00 -.169E+00 -.444E+00   -.344E-03 -.108E-03 -.263E-03
   -.102E+01 -.296E+00 -.738E+00   0.102E+01 0.282E+00 0.735E+00   0.615E+00 0.169E+00 0.444E+00   0.344E-03 0.108E-03 0.263E-03
 -----------------------------------------------------------------------------------------------
   0.105E-06 -.327E-06 -.190E-07   0.444E-15 0.000E+00 -.777E-15   -.335E-07 0.314E-06 -.641E-07   -.284E-07 0.406E-07 0.447E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02118      2.73830      2.74946        -0.613761     -0.154278     -0.440971
      1.34605      1.36340      1.35223         0.613761      0.154278      0.440971
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.22228111 eV

  energy  without entropy=      -10.22228111  energy(sigma->0) =      -10.22228111
 d Force =-0.3901308E-02[-0.412E-02,-0.369E-02]  d Energy =-0.3901548E-02 0.239E-06
 d Force =-0.6494486E-02[-0.685E-02,-0.613E-02]  d Ewald  =-0.6494092E-02-0.394E-06
 


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


    POTLOK:  cpu time      0.0678: real time      0.0677


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.222281  see above
  kinetic energy EKIN   =         0.018799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  145.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203483 eV

  maximum distance moved by ions :      0.58E-03

      MLFF:  cpu time      0.0012: real time      0.0017
 Prediction of Wavefunctions ALPHA= 2.207 BETA=-1.200
    WAVPRE:  cpu time      0.0278: real time      0.0278
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0243: real time      0.0242
     LOOP+:  cpu time      1.6415: real time      1.6413


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




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.0604: real time      0.0603
     EDDAV:  cpu time      0.2561: real time      0.2559
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0239: real time      0.0239
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      0.3516: real time      0.3515

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3881172E-02  (-0.5990554E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449985 magnetization 

 Broyden mixing:
  rms(total) = 0.62275E-04    rms(broyden)= 0.62275E-04
  rms(prec ) = 0.16732E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.89696035
  -Hartree energ DENC   =       -15.97959736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96363971
  PAW double counting   =       863.69365369     -828.73367971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23606265
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21839962 eV

  energy without entropy =      -10.21839962  energy(sigma->0) =      -10.21839962


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0606: real time      0.0605
     EDDAV:  cpu time      0.2724: real time      0.2721
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3393

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2315798E-07  (-0.3612651E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4449985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.89696035
  -Hartree energ DENC   =       -15.97958716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96364463
  PAW double counting   =       863.66219386     -828.70221707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23605455
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21839964 eV

  energy without entropy =      -10.21839964  energy(sigma->0) =      -10.21839964


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3191       2 -83.3191
 
 
 
 E-fermi :   6.2027     XC(G=0):  -9.2593     alpha+bet :-11.7304

 val. band max:        5.9785307504   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4284017110   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.4498709606
 Fermi energy:         6.2027354543

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1154      2.00000
      2       5.4333      2.00000
      3       5.7638      2.00000
      4       5.9785      2.00000
      5       8.0806      0.00000
      6       8.1991      0.00000
      7       8.4089      0.00000
      8       8.8601      0.00000
      9      13.3763      0.00000
     10      13.3878      0.00000
     11      13.5939      0.00000
     12      16.6685      0.00000
     13      16.8129      0.00000
     14      17.0449      0.00000
     15      21.0065      0.00000
     16      28.3891      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7620      2.00000
      2       0.4229      2.00000
      3       4.5613      2.00000
      4       4.9126      2.00000
      5       7.3944      0.00000
      6       8.9751      0.00000
      7       9.3916      0.00000
      8      13.4296      0.00000
      9      13.5929      0.00000
     10      13.7111      0.00000
     11      14.6858      0.00000
     12      19.1529      0.00000
     13      20.1122      0.00000
     14      20.1957      0.00000
     15      22.2958      0.00000
     16      23.1201      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7895      2.00000
      2       0.5569      2.00000
      3       4.5559      2.00000
      4       4.8114      2.00000
      5       7.3389      0.00000
      6       8.9675      0.00000
      7       9.2640      0.00000
      8      13.4432      0.00000
      9      13.6892      0.00000
     10      13.7912      0.00000
     11      14.7555      0.00000
     12      19.0784      0.00000
     13      20.1484      0.00000
     14      20.1954      0.00000
     15      22.2750      0.00000
     16      23.2717      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7719      2.00000
      2       0.4706      2.00000
      3       4.5434      2.00000
      4       4.8942      2.00000
      5       7.3734      0.00000
      6       8.9565      0.00000
      7       9.3616      0.00000
      8      13.4407      0.00000
      9      13.6075      0.00000
     10      13.7541      0.00000
     11      14.7103      0.00000
     12      19.1258      0.00000
     13      20.1210      0.00000
     14      20.1997      0.00000
     15      22.2865      0.00000
     16      23.1719      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7312      2.00000
      2       0.2795      2.00000
      3       4.7036      2.00000
      4       4.8670      2.00000
      5       7.4680      0.00000
      6       9.1626      0.00000
      7       9.3547      0.00000
      8      13.4519      0.00000
      9      13.4959      0.00000
     10      13.5660      0.00000
     11      14.6149      0.00000
     12      19.2463      0.00000
     13      20.1065      0.00000
     14      20.1584      0.00000
     15      22.3354      0.00000
     16      23.0004      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2443      2.00000
      2       0.7191      2.00000
      3       3.2790      2.00000
      4       3.3961      2.00000
      5       6.4330      0.00000
      6       7.7011      0.00000
      7      12.8654      0.00000
      8      12.8812      0.00000
      9      15.3295      0.00000
     10      15.4929      0.00000
     11      18.6304      0.00000
     12      18.9787      0.00000
     13      19.1404      0.00000
     14      20.7103      0.00000
     15      21.6411      0.00000
     16      21.9439      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2451      2.00000
      2       0.7262      2.00000
      3       3.2487      2.00000
      4       3.4174      2.00000
      5       6.4284      0.00000
      6       7.7090      0.00000
      7      12.8701      0.00000
      8      12.8817      0.00000
      9      15.3248      0.00000
     10      15.4873      0.00000
     11      18.6469      0.00000
     12      18.9398      0.00000
     13      19.1661      0.00000
     14      20.7118      0.00000
     15      21.6781      0.00000
     16      21.9398      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2436      2.00000
      2       0.7125      2.00000
      3       3.3347      2.00000
      4       3.3490      2.00000
      5       6.4373      0.00000
      6       7.6936      0.00000
      7      12.8634      0.00000
      8      12.8783      0.00000
      9      15.3342      0.00000
     10      15.4979      0.00000
     11      18.6167      0.00000
     12      19.0311      0.00000
     13      19.0988      0.00000
     14      20.7088      0.00000
     15      21.6118      0.00000
     16      21.9445      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9744      2.00000
      2      -0.8978      2.00000
      3       1.4007      2.00000
      4       3.5695      2.00000
      5       7.1769      0.00000
      6      11.5621      0.00000
      7      12.1777      0.00000
      8      12.5644      0.00000
      9      13.0456      0.00000
     10      13.3280      0.00000
     11      19.8305      0.00000
     12      20.5354      0.00000
     13      21.1940      0.00000
     14      21.2482      0.00000
     15      22.1826      0.00000
     16      23.2087      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -2.9976      2.00000
      2      -0.8536      2.00000
      3       1.4112      2.00000
      4       3.5360      2.00000
      5       7.1441      0.00000
      6      11.6042      0.00000
      7      12.2126      0.00000
      8      12.5519      0.00000
      9      13.0533      0.00000
     10      13.2922      0.00000
     11      19.7894      0.00000
     12      20.5682      0.00000
     13      21.1628      0.00000
     14      21.2780      0.00000
     15      22.2079      0.00000
     16      23.3031      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9321      2.00000
      2      -0.9740      2.00000
      3       1.3776      2.00000
      4       3.6306      2.00000
      5       7.2330      0.00000
      6      11.5027      0.00000
      7      12.1232      0.00000
      8      12.5809      0.00000
      9      13.0104      0.00000
     10      13.3976      0.00000
     11      19.9075      0.00000
     12      20.4719      0.00000
     13      21.1929      0.00000
     14      21.2658      0.00000
     15      22.1229      0.00000
     16      23.1304      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8552      2.00000
      2      -1.1095      2.00000
      3       1.3576      2.00000
      4       3.7054      2.00000
      5       7.3532      0.00000
      6      11.3658      0.00000
      7      12.0001      0.00000
      8      12.7361      0.00000
      9      12.9764      0.00000
     10      13.4043      0.00000
     11      20.0355      0.00000
     12      20.4352      0.00000
     13      21.1194      0.00000
     14      21.3333      0.00000
     15      22.0648      0.00000
     16      22.8373      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9002      2.00000
      2      -1.0347      2.00000
      3       1.3799      2.00000
      4       3.6518      2.00000
      5       7.2931      0.00000
      6      11.4172      0.00000
      7      12.0550      0.00000
      8      12.6896      0.00000
      9      13.0297      0.00000
     10      13.3587      0.00000
     11      19.9544      0.00000
     12      20.4885      0.00000
     13      21.1706      0.00000
     14      21.2521      0.00000
     15      22.1309      0.00000
     16      22.9007      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8291      2.00000
      2      -1.1521      2.00000
      3       1.3479      2.00000
      4       3.7310      2.00000
      5       7.3902      0.00000
      6      11.3330      0.00000
      7      11.9653      0.00000
      8      12.7836      0.00000
      9      12.9491      0.00000
     10      13.4106      0.00000
     11      20.0822      0.00000
     12      20.4133      0.00000
     13      21.0938      0.00000
     14      21.3741      0.00000
     15      22.0329      0.00000
     16      22.7810      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
 18.423  25.703   0.000   0.001   0.002   0.001   0.002   0.003
 25.703  35.865   0.001   0.002   0.002   0.001   0.003   0.004
  0.000   0.001   4.180   0.000   0.000   7.789   0.000   0.000
  0.001   0.002   0.000   4.180   0.000   0.000   7.789   0.000
  0.002   0.002   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.000   0.000  14.525   0.001   0.001
  0.002   0.003   0.000   7.789   0.000   0.001  14.525   0.000
  0.003   0.004   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.641  -2.117   0.026   0.068   0.094  -0.008  -0.022  -0.030
 -2.117   0.865  -0.013  -0.033  -0.046   0.004   0.010   0.014
  0.026  -0.013   2.986   0.102   0.072  -0.660  -0.032  -0.023
  0.068  -0.033   0.102   2.983   0.021  -0.032  -0.659  -0.006
  0.094  -0.046   0.072   0.021   2.980  -0.023  -0.006  -0.658
 -0.008   0.004  -0.660  -0.032  -0.023   0.156   0.009   0.007
 -0.022   0.010  -0.032  -0.659  -0.006   0.009   0.156   0.002
 -0.030   0.014  -0.023  -0.006  -0.658   0.007   0.002   0.156


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.943   0.000   3.379
 
    CHARGE:  cpu time      0.0270: real time      0.0270
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0819: real time      0.0819
    STRESS:  cpu time      0.1963: real time      0.1961
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.70899   -75.55721   -75.63086     2.54787     3.59128     0.69161
  Hartree     5.32197     5.33100     5.32662     0.28887     0.40738     0.07709
  E(xc)     -25.37839   -25.38046   -25.37946    -0.02188    -0.03075    -0.00641
  Local     -29.88638   -30.04309   -29.96709    -2.68973    -3.79312    -0.72158
  n-local    76.68086    76.72586    76.70403     0.52810     0.74254     0.15225
  augment   -11.30840   -11.31068   -11.30957    -0.02369    -0.03324    -0.00719
  Kinetic    57.46892    57.45585    57.46218    -0.33262    -0.47100    -0.07968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48240     0.51409     0.49868     0.29691     0.41309     0.10610
  in kB      18.90056    20.14197    19.53814    11.63276    16.18497     4.15691
  external pressure =       19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.44 kB
  total pressure  =     19.97 kB
  Total+kin.    19.770      20.164      19.970      11.772      16.283       4.770

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 0.333E+00 0.808E+00   -.111E+01 -.316E+00 -.805E+00   -.672E+00 -.188E+00 -.486E+00   0.221E-03 0.796E-04 0.174E-03
   -.111E+01 -.333E+00 -.808E+00   0.111E+01 0.316E+00 0.805E+00   0.672E+00 0.188E+00 0.486E+00   -.219E-03 -.780E-04 -.170E-03
 -----------------------------------------------------------------------------------------------
   -.371E-05 -.100E-04 -.476E-05   0.444E-15 0.000E+00 -.555E-15   0.900E-06 0.867E-05 0.127E-05   0.262E-05 0.160E-05 0.352E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02313      2.73861      2.75084        -0.671126     -0.171865     -0.482657
      1.34410      1.36309      1.35086         0.671126      0.171865      0.482657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21839964 eV

  energy  without entropy=      -10.21839964  energy(sigma->0) =      -10.21839964
 d Force =-0.3881758E-02[-0.406E-02,-0.371E-02]  d Energy =-0.3881470E-02-0.288E-06
 d Force =-0.6465524E-02[-0.676E-02,-0.617E-02]  d Ewald  =-0.6465249E-02-0.275E-06
 


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


    POTLOK:  cpu time      0.0678: real time      0.0677


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.218400  see above
  kinetic energy EKIN   =         0.014927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  115.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203473 eV

  maximum distance moved by ions :      0.51E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.156 BETA=-1.150
    WAVPRE:  cpu time      0.0281: real time      0.0281
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0247: real time      0.0246
     LOOP+:  cpu time      1.2008: real time      1.2011


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.2653: real time      0.2650
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0240: real time      0.0240
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3615: real time      0.3611

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3701917E-02  (-0.4910900E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450196 magnetization 

 Broyden mixing:
  rms(total) = 0.88661E-04    rms(broyden)= 0.88660E-04
  rms(prec ) = 0.29027E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.89079189
  -Hartree energ DENC   =       -15.98005114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96366473
  PAW double counting   =       863.80242264     -828.84258682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23421309
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21469770 eV

  energy without entropy =      -10.21469770  energy(sigma->0) =      -10.21469770


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0608: real time      0.0608
     EDDAV:  cpu time      0.2914: real time      0.2912
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3589: real time      0.3587

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5336550E-07  (-0.9001324E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.89079189
  -Hartree energ DENC   =       -15.98010625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96366576
  PAW double counting   =       863.77052621     -828.81068749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23426626
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21469775 eV

  energy without entropy =      -10.21469775  energy(sigma->0) =      -10.21469775


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3197       2 -83.3197
 
 
 
 E-fermi :   6.2075     XC(G=0):  -9.2594     alpha+bet :-11.7304

 val. band max:        5.9980609500   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4260490268   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.4279880768
 Fermi energy:         6.2074869122

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1160      2.00000
      2       5.4122      2.00000
      3       5.7667      2.00000
      4       5.9981      2.00000
      5       8.0688      0.00000
      6       8.1956      0.00000
      7       8.4216      0.00000
      8       8.8595      0.00000
      9      13.3761      0.00000
     10      13.3894      0.00000
     11      13.5924      0.00000
     12      16.6551      0.00000
     13      16.8103      0.00000
     14      17.0593      0.00000
     15      21.0055      0.00000
     16      28.3769      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7626      2.00000
      2       0.4215      2.00000
      3       4.5493      2.00000
      4       4.9263      2.00000
      5       7.3936      0.00000
      6       8.9598      0.00000
      7       9.4073      0.00000
      8      13.4212      0.00000
      9      13.5928      0.00000
     10      13.7173      0.00000
     11      14.6842      0.00000
     12      19.1525      0.00000
     13      20.1094      0.00000
     14      20.1990      0.00000
     15      22.2953      0.00000
     16      23.1151      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7922      2.00000
      2       0.5660      2.00000
      3       4.5428      2.00000
      4       4.8173      2.00000
      5       7.3342      0.00000
      6       8.9515      0.00000
      7       9.2700      0.00000
      8      13.4387      0.00000
      9      13.6939      0.00000
     10      13.8031      0.00000
     11      14.7593      0.00000
     12      19.0727      0.00000
     13      20.1487      0.00000
     14      20.1981      0.00000
     15      22.2735      0.00000
     16      23.2786      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7733      2.00000
      2       0.4729      2.00000
      3       4.5297      2.00000
      4       4.9069      2.00000
      5       7.3711      0.00000
      6       8.9398      0.00000
      7       9.3751      0.00000
      8      13.4347      0.00000
      9      13.6067      0.00000
     10      13.7636      0.00000
     11      14.7105      0.00000
     12      19.1235      0.00000
     13      20.1189      0.00000
     14      20.2031      0.00000
     15      22.2853      0.00000
     16      23.1710      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7296      2.00000
      2       0.2680      2.00000
      3       4.7013      2.00000
      4       4.8771      2.00000
      5       7.4731      0.00000
      6       9.1611      0.00000
      7       9.3678      0.00000
      8      13.4398      0.00000
      9      13.4901      0.00000
     10      13.5649      0.00000
     11      14.6085      0.00000
     12      19.2532      0.00000
     13      20.1026      0.00000
     14      20.1594      0.00000
     15      22.3384      0.00000
     16      22.9867      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2452      2.00000
      2       0.7179      2.00000
      3       3.2754      2.00000
      4       3.4009      2.00000
      5       6.4313      0.00000
      6       7.7011      0.00000
      7      12.8640      0.00000
      8      12.8820      0.00000
      9      15.3285      0.00000
     10      15.4928      0.00000
     11      18.6268      0.00000
     12      18.9751      0.00000
     13      19.1484      0.00000
     14      20.7090      0.00000
     15      21.6316      0.00000
     16      21.9450      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2461      2.00000
      2       0.7262      2.00000
      3       3.2424      2.00000
      4       3.4234      2.00000
      5       6.4260      0.00000
      6       7.7102      0.00000
      7      12.8696      0.00000
      8      12.8823      0.00000
      9      15.3230      0.00000
     10      15.4864      0.00000
     11      18.6457      0.00000
     12      18.9328      0.00000
     13      19.1755      0.00000
     14      20.7108      0.00000
     15      21.6727      0.00000
     16      21.9402      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2444      2.00000
      2       0.7103      2.00000
      3       3.3362      2.00000
      4       3.3499      2.00000
      5       6.4363      0.00000
      6       7.6925      0.00000
      7      12.8616      0.00000
      8      12.8787      0.00000
      9      15.3340      0.00000
     10      15.4986      0.00000
     11      18.6114      0.00000
     12      19.0308      0.00000
     13      19.1047      0.00000
     14      20.7074      0.00000
     15      21.5994      0.00000
     16      21.9456      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9800      2.00000
      2      -0.8902      2.00000
      3       1.4021      2.00000
      4       3.5651      2.00000
      5       7.1693      0.00000
      6      11.5672      0.00000
      7      12.1839      0.00000
      8      12.5537      0.00000
      9      13.0497      0.00000
     10      13.3302      0.00000
     11      19.8214      0.00000
     12      20.5354      0.00000
     13      21.1899      0.00000
     14      21.2534      0.00000
     15      22.1877      0.00000
     16      23.2130      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0049      2.00000
      2      -0.8425      2.00000
      3       1.4135      2.00000
      4       3.5287      2.00000
      5       7.1342      0.00000
      6      11.6128      0.00000
      7      12.2215      0.00000
      8      12.5415      0.00000
      9      13.0573      0.00000
     10      13.2905      0.00000
     11      19.7774      0.00000
     12      20.5713      0.00000
     13      21.1565      0.00000
     14      21.2857      0.00000
     15      22.2147      0.00000
     16      23.3141      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9346      2.00000
      2      -0.9721      2.00000
      3       1.3768      2.00000
      4       3.6316      2.00000
      5       7.2291      0.00000
      6      11.5040      0.00000
      7      12.1261      0.00000
      8      12.5688      0.00000
      9      13.0112      0.00000
     10      13.4071      0.00000
     11      19.9043      0.00000
     12      20.4660      0.00000
     13      21.1934      0.00000
     14      21.2677      0.00000
     15      22.1226      0.00000
     16      23.1356      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8521      2.00000
      2      -1.1175      2.00000
      3       1.3561      2.00000
      4       3.7108      2.00000
      5       7.3589      0.00000
      6      11.3560      0.00000
      7      11.9930      0.00000
      8      12.7384      0.00000
      9      12.9759      0.00000
     10      13.4114      0.00000
     11      20.0406      0.00000
     12      20.4302      0.00000
     13      21.1152      0.00000
     14      21.3372      0.00000
     15      22.0622      0.00000
     16      22.8187      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9006      2.00000
      2      -1.0373      2.00000
      3       1.3805      2.00000
      4       3.6529      2.00000
      5       7.2945      0.00000
      6      11.4100      0.00000
      7      12.0515      0.00000
      8      12.6893      0.00000
      9      13.0352      0.00000
     10      13.3613      0.00000
     11      19.9534      0.00000
     12      20.4879      0.00000
     13      21.1707      0.00000
     14      21.2483      0.00000
     15      22.1346      0.00000
     16      22.8826      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8239      2.00000
      2      -1.1634      2.00000
      3       1.3457      2.00000
      4       3.7380      2.00000
      5       7.3989      0.00000
      6      11.3212      0.00000
      7      11.9556      0.00000
      8      12.7907      0.00000
      9      12.9458      0.00000
     10      13.4173      0.00000
     11      20.0909      0.00000
     12      20.4069      0.00000
     13      21.0879      0.00000
     14      21.3817      0.00000
     15      22.0276      0.00000
     16      22.7591      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
 18.423  25.704   0.000   0.001   0.002   0.001   0.002   0.003
 25.704  35.866   0.001   0.002   0.003   0.001   0.003   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.001   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.002   0.003   0.001   7.789   0.000   0.001  14.525   0.000
  0.003   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.641  -2.117   0.028   0.073   0.101  -0.009  -0.023  -0.032
 -2.117   0.865  -0.014  -0.035  -0.049   0.004   0.011   0.015
  0.028  -0.014   2.986   0.109   0.078  -0.660  -0.034  -0.024
  0.073  -0.035   0.109   2.983   0.022  -0.034  -0.659  -0.007
  0.101  -0.049   0.078   0.022   2.980  -0.024  -0.007  -0.658
 -0.009   0.004  -0.660  -0.034  -0.024   0.156   0.010   0.007
 -0.023   0.011  -0.034  -0.659  -0.007   0.010   0.156   0.002
 -0.032   0.015  -0.024  -0.007  -0.658   0.007   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.943   0.000   3.380
 
    CHARGE:  cpu time      0.0271: real time      0.0271
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0819: real time      0.0819
    STRESS:  cpu time      0.1957: real time      0.1956
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.71884   -75.54348   -75.62858     2.73672     3.85880     0.73838
  Hartree     5.32144     5.33190     5.32683     0.31046     0.43797     0.08227
  E(xc)     -25.37846   -25.38085   -25.37969    -0.02355    -0.03309    -0.00690
  Local     -29.87714   -30.05827   -29.97041    -2.88961    -4.07643    -0.76992
  n-local    76.68126    76.73326    76.70802     0.56759     0.79816     0.16346
  augment   -11.30858   -11.31122   -11.30993    -0.02545    -0.03571    -0.00774
  Kinetic    57.47199    57.45686    57.46419    -0.35740    -0.50639    -0.08421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48449     0.52102     0.50325     0.31876     0.44332     0.11534
  in kB      18.98240    20.41376    19.71749    12.48916    17.36922     4.51916
  external pressure =       19.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.34 kB
  total pressure  =     20.05 kB
  Total+kin.    19.659      20.428      20.052      12.589      17.439       4.995

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+01 0.367E+00 0.872E+00   -.120E+01 -.347E+00 -.866E+00   -.724E+00 -.207E+00 -.525E+00   -.443E-03 -.159E-03 -.341E-03
   -.120E+01 -.367E+00 -.872E+00   0.120E+01 0.347E+00 0.866E+00   0.724E+00 0.207E+00 0.525E+00   0.445E-03 0.160E-03 0.342E-03
 -----------------------------------------------------------------------------------------------
   -.172E-04 -.358E-05 -.330E-05   0.444E-15 0.000E+00 -.555E-15   0.139E-04 0.138E-05 0.224E-05   0.265E-05 0.135E-05 0.126E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02485      2.73886      2.75205        -0.721677     -0.187344     -0.519368
      1.34238      1.36283      1.34965         0.721676      0.187344      0.519368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21469775 eV

  energy  without entropy=      -10.21469775  energy(sigma->0) =      -10.21469775
 d Force =-0.3702196E-02[-0.384E-02,-0.357E-02]  d Energy =-0.3701887E-02-0.309E-06
 d Force =-0.6168625E-02[-0.640E-02,-0.594E-02]  d Ewald  =-0.6168452E-02-0.173E-06
 


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


    POTLOK:  cpu time      0.0675: real time      0.0675


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.214698  see above
  kinetic energy EKIN   =         0.011234
  kin. lattice  EKIN_LAT=         0.000000  (temperature   86.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203463 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.115 BETA=-1.110
    WAVPRE:  cpu time      0.0283: real time      0.0282
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0244: real time      0.0244
     LOOP+:  cpu time      1.2295: real time      1.2297


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0607: real time      0.0605
     EDDAV:  cpu time      0.2497: real time      0.2495
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0237
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3454

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.3368581E-02  (-0.3415582E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450312 magnetization 

 Broyden mixing:
  rms(total) = 0.48086E-04    rms(broyden)= 0.48086E-04
  rms(prec ) = 0.11032E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.88517801
  -Hartree energ DENC   =       -15.98063797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96367633
  PAW double counting   =       863.94665018     -828.98693255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23268440
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21132912 eV

  energy without entropy =      -10.21132912  energy(sigma->0) =      -10.21132912


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




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


    POTLOK:  cpu time      0.0066: real time      0.0066
    SETDIJ:  cpu time      0.0605: real time      0.0605
     EDDAV:  cpu time      0.2658: real time      0.2656
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3337: real time      0.3334

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5626505E-07  (-0.5308516E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.88517801
  -Hartree energ DENC   =       -15.98063924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96367690
  PAW double counting   =       863.95869319     -828.99897001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23268064
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21132918 eV

  energy without entropy =      -10.21132918  energy(sigma->0) =      -10.21132918


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3203       2 -83.3203
 
 
 
 E-fermi :   6.2164     XC(G=0):  -9.2594     alpha+bet :-11.7304

 val. band max:        6.0146122225   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4239421556   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.4093299331
 Fermi energy:         6.2163932514

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1165      2.00000
      2       5.3946      2.00000
      3       5.7689      2.00000
      4       6.0146      2.00000
      5       8.0587      0.00000
      6       8.1927      0.00000
      7       8.4323      0.00000
      8       8.8590      0.00000
      9      13.3760      0.00000
     10      13.3909      0.00000
     11      13.5909      0.00000
     12      16.6436      0.00000
     13      16.8082      0.00000
     14      17.0716      0.00000
     15      21.0045      0.00000
     16      28.3664      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7632      2.00000
      2       0.4203      2.00000
      3       4.5394      2.00000
      4       4.9379      2.00000
      5       7.3929      0.00000
      6       8.9469      0.00000
      7       9.4207      0.00000
      8      13.4140      0.00000
      9      13.5927      0.00000
     10      13.7225      0.00000
     11      14.6826      0.00000
     12      19.1522      0.00000
     13      20.1071      0.00000
     14      20.2017      0.00000
     15      22.2949      0.00000
     16      23.1107      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7946      2.00000
      2       0.5737      2.00000
      3       4.5320      2.00000
      4       4.8222      2.00000
      5       7.3303      0.00000
      6       8.9381      0.00000
      7       9.2749      0.00000
      8      13.4347      0.00000
      9      13.6980      0.00000
     10      13.8130      0.00000
     11      14.7625      0.00000
     12      19.0678      0.00000
     13      20.1491      0.00000
     14      20.2003      0.00000
     15      22.2722      0.00000
     16      23.2846      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7745      2.00000
      2       0.4747      2.00000
      3       4.5182      2.00000
      4       4.9176      2.00000
      5       7.3691      0.00000
      6       8.9257      0.00000
      7       9.3865      0.00000
      8      13.4296      0.00000
      9      13.6060      0.00000
     10      13.7716      0.00000
     11      14.7106      0.00000
     12      19.1215      0.00000
     13      20.1173      0.00000
     14      20.2059      0.00000
     15      22.2843      0.00000
     16      23.1703      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7283      2.00000
      2       0.2585      2.00000
      3       4.6993      2.00000
      4       4.8855      2.00000
      5       7.4773      0.00000
      6       9.1595      0.00000
      7       9.3788      0.00000
      8      13.4294      0.00000
      9      13.4851      0.00000
     10      13.5644      0.00000
     11      14.6031      0.00000
     12      19.2589      0.00000
     13      20.0993      0.00000
     14      20.1604      0.00000
     15      22.3411      0.00000
     16      22.9749      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2460      2.00000
      2       0.7169      2.00000
      3       3.2724      2.00000
      4       3.4048      2.00000
      5       6.4298      0.00000
      6       7.7011      0.00000
      7      12.8627      0.00000
      8      12.8827      0.00000
      9      15.3276      0.00000
     10      15.4928      0.00000
     11      18.6236      0.00000
     12      18.9722      0.00000
     13      19.1552      0.00000
     14      20.7079      0.00000
     15      21.6234      0.00000
     16      21.9459      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2470      2.00000
      2       0.7261      2.00000
      3       3.2370      2.00000
      4       3.4285      2.00000
      5       6.4239      0.00000
      6       7.7113      0.00000
      7      12.8691      0.00000
      8      12.8829      0.00000
      9      15.3214      0.00000
     10      15.4856      0.00000
     11      18.6446      0.00000
     12      18.9270      0.00000
     13      19.1836      0.00000
     14      20.7098      0.00000
     15      21.6681      0.00000
     16      21.9405      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2451      2.00000
      2       0.7083      2.00000
      3       3.3377      2.00000
      4       3.3506      2.00000
      5       6.4354      0.00000
      6       7.6914      0.00000
      7      12.8600      0.00000
      8      12.8790      0.00000
      9      15.3337      0.00000
     10      15.4993      0.00000
     11      18.6067      0.00000
     12      19.0308      0.00000
     13      19.1097      0.00000
     14      20.7060      0.00000
     15      21.5887      0.00000
     16      21.9467      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9848      2.00000
      2      -0.8838      2.00000
      3       1.4033      2.00000
      4       3.5614      2.00000
      5       7.1629      0.00000
      6      11.5714      0.00000
      7      12.1891      0.00000
      8      12.5444      0.00000
      9      13.0534      0.00000
     10      13.3322      0.00000
     11      19.8137      0.00000
     12      20.5351      0.00000
     13      21.1865      0.00000
     14      21.2579      0.00000
     15      22.1920      0.00000
     16      23.2154      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0110      2.00000
      2      -0.8333      2.00000
      3       1.4154      2.00000
      4       3.5225      2.00000
      5       7.1259      0.00000
      6      11.6199      0.00000
      7      12.2290      0.00000
      8      12.5325      0.00000
      9      13.0608      0.00000
     10      13.2892      0.00000
     11      19.7672      0.00000
     12      20.5737      0.00000
     13      21.1513      0.00000
     14      21.2923      0.00000
     15      22.2205      0.00000
     16      23.3216      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9367      2.00000
      2      -0.9707      2.00000
      3       1.3760      2.00000
      4       3.6327      2.00000
      5       7.2259      0.00000
      6      11.5050      0.00000
      7      12.1284      0.00000
      8      12.5583      0.00000
      9      13.0119      0.00000
     10      13.4156      0.00000
     11      19.9016      0.00000
     12      20.4606      0.00000
     13      21.1936      0.00000
     14      21.2696      0.00000
     15      22.1220      0.00000
     16      23.1398      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8496      2.00000
      2      -1.1242      2.00000
      3       1.3548      2.00000
      4       3.7153      2.00000
      5       7.3637      0.00000
      6      11.3477      0.00000
      7      11.9870      0.00000
      8      12.7403      0.00000
      9      12.9756      0.00000
     10      13.4176      0.00000
     11      20.0446      0.00000
     12      20.4260      0.00000
     13      21.1118      0.00000
     14      21.3404      0.00000
     15      22.0600      0.00000
     16      22.8031      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9011      2.00000
      2      -1.0392      2.00000
      3       1.3811      2.00000
      4       3.6536      2.00000
      5       7.2955      0.00000
      6      11.4038      0.00000
      7      12.0485      0.00000
      8      12.6889      0.00000
      9      13.0402      0.00000
     10      13.3636      0.00000
     11      19.9521      0.00000
     12      20.4874      0.00000
     13      21.1709      0.00000
     14      21.2448      0.00000
     15      22.1380      0.00000
     16      22.8670      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8196      2.00000
      2      -1.1728      2.00000
      3       1.3438      2.00000
      4       3.7438      2.00000
      5       7.4062      0.00000
      6      11.3111      0.00000
      7      11.9474      0.00000
      8      12.7967      0.00000
      9      12.9429      0.00000
     10      13.4230      0.00000
     11      20.0981      0.00000
     12      20.4016      0.00000
     13      21.0829      0.00000
     14      21.3881      0.00000
     15      22.0232      0.00000
     16      22.7406      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
 18.423  25.704   0.000   0.001   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.001   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.643  -2.118   0.031   0.078   0.107  -0.010  -0.025  -0.034
 -2.118   0.866  -0.015  -0.038  -0.052   0.005   0.012   0.016
  0.031  -0.015   2.987   0.116   0.082  -0.660  -0.037  -0.026
  0.078  -0.038   0.116   2.983   0.023  -0.037  -0.659  -0.007
  0.107  -0.052   0.082   0.023   2.979  -0.026  -0.007  -0.658
 -0.010   0.005  -0.660  -0.037  -0.026   0.156   0.011   0.007
 -0.025   0.012  -0.037  -0.659  -0.007   0.011   0.156   0.002
 -0.034   0.016  -0.026  -0.007  -0.658   0.007   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0273: real time      0.0273
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0816: real time      0.0816
    STRESS:  cpu time      0.1951: real time      0.1949
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.72788   -75.53090   -75.62649     2.89768     4.08773     0.77450
  Hartree     5.32097     5.33270     5.32701     0.32852     0.46370     0.08609
  E(xc)     -25.37854   -25.38121   -25.37991    -0.02493    -0.03504    -0.00727
  Local     -29.86873   -30.07206   -29.97345    -3.05862    -4.31712    -0.80647
  n-local    76.68166    76.74003    76.71170     0.60106     0.84552     0.17223
  augment   -11.30874   -11.31171   -11.31027    -0.02697    -0.03785    -0.00819
  Kinetic    57.47474    57.45777    57.46599    -0.37798    -0.53596    -0.08725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48630     0.52743     0.50741     0.33877     0.47098     0.12365
  in kB      19.05316    20.66469    19.88028    13.27302    18.45292     4.84444
  external pressure =       19.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.25 kB
  total pressure  =     20.11 kB
  Total+kin.    19.549      20.673      20.123      13.337      18.497       5.191

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+01 0.394E+00 0.924E+00   -.127E+01 -.373E+00 -.919E+00   -.767E+00 -.222E+00 -.556E+00   0.150E-03 0.615E-04 0.114E-03
   -.127E+01 -.394E+00 -.924E+00   0.127E+01 0.373E+00 0.919E+00   0.767E+00 0.222E+00 0.556E+00   -.152E-03 -.615E-04 -.114E-03
 -----------------------------------------------------------------------------------------------
   -.957E-05 -.228E-05 0.261E-05   0.444E-15 0.000E+00 -.666E-15   0.112E-04 0.124E-05 -.256E-05   -.171E-05 -.274E-07 -.795E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02633      2.73905      2.75308        -0.764892     -0.200262     -0.550662
      1.34090      1.36264      1.34861         0.764892      0.200261      0.550662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.21132918 eV

  energy  without entropy=      -10.21132918  energy(sigma->0) =      -10.21132918
 d Force =-0.3368730E-02[-0.347E-02,-0.327E-02]  d Energy =-0.3368578E-02-0.152E-06
 d Force =-0.5613976E-02[-0.578E-02,-0.545E-02]  d Ewald  =-0.5613881E-02-0.949E-07
 


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


    POTLOK:  cpu time      0.0677: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.211329  see above
  kinetic energy EKIN   =         0.007874
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203455 eV

  maximum distance moved by ions :      0.37E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.081 BETA=-1.078
    WAVPRE:  cpu time      0.0305: real time      0.0304
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0244: real time      0.0244
     LOOP+:  cpu time      1.1914: real time      1.1915


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0603: real time      0.0602
     EDDAV:  cpu time      0.2492: real time      0.2491
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0235: real time      0.0235
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3443

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.2894858E-02  (-0.2299392E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450458 magnetization 

 Broyden mixing:
  rms(total) = 0.63513E-04    rms(broyden)= 0.63513E-04
  rms(prec ) = 0.21100E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.88035463
  -Hartree energ DENC   =       -15.98110271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96368090
  PAW double counting   =       864.16614458     -829.20652265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23132089
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20843426 eV

  energy without entropy =      -10.20843426  energy(sigma->0) =      -10.20843426


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0604: real time      0.0603
     EDDAV:  cpu time      0.2584: real time      0.2582
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3255: real time      0.3253

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2821630E-07  (-0.4949668E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450458 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.88035463
  -Hartree energ DENC   =       -15.98111726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96368171
  PAW double counting   =       864.14701229     -829.18738915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23133501
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20843429 eV

  energy without entropy =      -10.20843429  energy(sigma->0) =      -10.20843429


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3207       2 -83.3207
 
 
 
 E-fermi :   6.2221     XC(G=0):  -9.2595     alpha+bet :-11.7304

 val. band max:        6.0284388243   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4221122399   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3936734156
 Fermi energy:         6.2221364867

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1170      2.00000
      2       5.3803      2.00000
      3       5.7705      2.00000
      4       6.0284      2.00000
      5       8.0502      0.00000
      6       8.1904      0.00000
      7       8.4411      0.00000
      8       8.8586      0.00000
      9      13.3759      0.00000
     10      13.3922      0.00000
     11      13.5897      0.00000
     12      16.6340      0.00000
     13      16.8066      0.00000
     14      17.0816      0.00000
     15      21.0037      0.00000
     16      28.3567      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7636      2.00000
      2       0.4191      2.00000
      3       4.5314      2.00000
      4       4.9474      2.00000
      5       7.3923      0.00000
      6       8.9364      0.00000
      7       9.4318      0.00000
      8      13.4079      0.00000
      9      13.5925      0.00000
     10      13.7267      0.00000
     11      14.6813      0.00000
     12      19.1519      0.00000
     13      20.1052      0.00000
     14      20.2039      0.00000
     15      22.2946      0.00000
     16      23.1070      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7965      2.00000
      2       0.5801      2.00000
      3       4.5232      2.00000
      4       4.8260      2.00000
      5       7.3269      0.00000
      6       8.9272      0.00000
      7       9.2788      0.00000
      8      13.4314      0.00000
      9      13.7015      0.00000
     10      13.8213      0.00000
     11      14.7651      0.00000
     12      19.0638      0.00000
     13      20.1496      0.00000
     14      20.2020      0.00000
     15      22.2710      0.00000
     16      23.2897      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7755      2.00000
      2       0.4761      2.00000
      3       4.5088      2.00000
      4       4.9265      2.00000
      5       7.3675      0.00000
      6       8.9141      0.00000
      7       9.3960      0.00000
      8      13.4253      0.00000
      9      13.6054      0.00000
     10      13.7782      0.00000
     11      14.7105      0.00000
     12      19.1200      0.00000
     13      20.1159      0.00000
     14      20.2082      0.00000
     15      22.2835      0.00000
     16      23.1695      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7272      2.00000
      2       0.2507      2.00000
      3       4.6974      2.00000
      4       4.8926      2.00000
      5       7.4807      0.00000
      6       9.1580      0.00000
      7       9.3881      0.00000
      8      13.4207      0.00000
      9      13.4809      0.00000
     10      13.5644      0.00000
     11      14.5988      0.00000
     12      19.2635      0.00000
     13      20.0965      0.00000
     14      20.1614      0.00000
     15      22.3434      0.00000
     16      22.9652      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2467      2.00000
      2       0.7160      2.00000
      3       3.2700      2.00000
      4       3.4081      2.00000
      5       6.4286      0.00000
      6       7.7011      0.00000
      7      12.8616      0.00000
      8      12.8833      0.00000
      9      15.3268      0.00000
     10      15.4928      0.00000
     11      18.6209      0.00000
     12      18.9700      0.00000
     13      19.1608      0.00000
     14      20.7069      0.00000
     15      21.6166      0.00000
     16      21.9468      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2478      2.00000
      2       0.7261      2.00000
      3       3.2326      2.00000
      4       3.4326      2.00000
      5       6.4221      0.00000
      6       7.7123      0.00000
      7      12.8686      0.00000
      8      12.8835      0.00000
      9      15.3201      0.00000
     10      15.4848      0.00000
     11      18.6436      0.00000
     12      18.9223      0.00000
     13      19.1903      0.00000
     14      20.7090      0.00000
     15      21.6642      0.00000
     16      21.9408      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2457      2.00000
      2       0.7066      2.00000
      3       3.3391      2.00000
      4       3.3511      2.00000
      5       6.4347      0.00000
      6       7.6906      0.00000
      7      12.8586      0.00000
      8      12.8793      0.00000
      9      15.3335      0.00000
     10      15.4998      0.00000
     11      18.6027      0.00000
     12      19.0310      0.00000
     13      19.1137      0.00000
     14      20.7049      0.00000
     15      21.5798      0.00000
     16      21.9477      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9888      2.00000
      2      -0.8786      2.00000
      3       1.4043      2.00000
      4       3.5584      2.00000
      5       7.1576      0.00000
      6      11.5747      0.00000
      7      12.1933      0.00000
      8      12.5368      0.00000
      9      13.0564      0.00000
     10      13.3340      0.00000
     11      19.8073      0.00000
     12      20.5347      0.00000
     13      21.1838      0.00000
     14      21.2615      0.00000
     15      22.1955      0.00000
     16      23.2165      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0161      2.00000
      2      -0.8256      2.00000
      3       1.4170      2.00000
      4       3.5173      2.00000
      5       7.1189      0.00000
      6      11.6258      0.00000
      7      12.2351      0.00000
      8      12.5251      0.00000
      9      13.0637      0.00000
     10      13.2882      0.00000
     11      19.7587      0.00000
     12      20.5755      0.00000
     13      21.1471      0.00000
     14      21.2978      0.00000
     15      22.2254      0.00000
     16      23.3263      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9383      2.00000
      2      -0.9698      2.00000
      3       1.3753      2.00000
      4       3.6339      2.00000
      5       7.2234      0.00000
      6      11.5057      0.00000
      7      12.1302      0.00000
      8      12.5496      0.00000
      9      13.0124      0.00000
     10      13.4230      0.00000
     11      19.8996      0.00000
     12      20.4557      0.00000
     13      21.1936      0.00000
     14      21.2714      0.00000
     15      22.1214      0.00000
     16      23.1430      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8475      2.00000
      2      -1.1297      2.00000
      3       1.3538      2.00000
      4       3.7190      2.00000
      5       7.3676      0.00000
      6      11.3407      0.00000
      7      11.9821      0.00000
      8      12.7416      0.00000
      9      12.9754      0.00000
     10      13.4229      0.00000
     11      20.0478      0.00000
     12      20.4227      0.00000
     13      21.1090      0.00000
     14      21.3429      0.00000
     15      22.0583      0.00000
     16      22.7903      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9017      2.00000
      2      -1.0406      2.00000
      3       1.3817      2.00000
      4       3.6540      2.00000
      5       7.2962      0.00000
      6      11.3987      0.00000
      7      12.0462      0.00000
      8      12.6883      0.00000
      9      13.0447      0.00000
     10      13.3654      0.00000
     11      19.9508      0.00000
     12      20.4872      0.00000
     13      21.1713      0.00000
     14      21.2416      0.00000
     15      22.1412      0.00000
     16      22.8543      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8160      2.00000
      2      -1.1806      2.00000
      3       1.3423      2.00000
      4       3.7487      2.00000
      5       7.4122      0.00000
      6      11.3027      0.00000
      7      11.9406      0.00000
      8      12.8015      0.00000
      9      12.9406      0.00000
     10      13.4279      0.00000
     11      20.1039      0.00000
     12      20.3974      0.00000
     13      21.0789      0.00000
     14      21.3933      0.00000
     15      22.0195      0.00000
     16      22.7255      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
 18.423  25.704   0.000   0.001   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.001   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.644  -2.119   0.032   0.081   0.112  -0.010  -0.026  -0.036
 -2.119   0.866  -0.016  -0.039  -0.054   0.005   0.012   0.017
  0.032  -0.016   2.987   0.121   0.086  -0.660  -0.038  -0.027
  0.081  -0.039   0.121   2.983   0.024  -0.038  -0.659  -0.007
  0.112  -0.054   0.086   0.024   2.979  -0.027  -0.007  -0.658
 -0.010   0.005  -0.660  -0.038  -0.027   0.156   0.011   0.008
 -0.026   0.012  -0.038  -0.659  -0.007   0.011   0.156   0.002
 -0.036   0.017  -0.027  -0.007  -0.658   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0272: real time      0.0272
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0817: real time      0.0816
    STRESS:  cpu time      0.1951: real time      0.1949
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.73577   -75.51999   -75.62470     3.02903     4.27574     0.79901
  Hartree     5.32055     5.33339     5.32716     0.34339     0.48499     0.08870
  E(xc)     -25.37860   -25.38153   -25.38010    -0.02606    -0.03665    -0.00754
  Local     -29.86133   -30.08407   -29.97604    -3.19702    -4.51542    -0.83123
  n-local    76.68193    76.74589    76.71484     0.62848     0.88458     0.17847
  augment   -11.30889   -11.31214   -11.31056    -0.02819    -0.03958    -0.00851
  Kinetic    57.47712    57.45853    57.46754    -0.39496    -0.56049    -0.08910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48783     0.53291     0.51097     0.35468     0.49317     0.12981
  in kB      19.11331    20.87954    20.01978    13.89620    19.32259     5.08591
  external pressure =       20.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.17 kB
  total pressure  =     20.17 kB
  Total+kin.    19.448      20.883      20.182      13.929      19.346       5.319

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+01 0.417E+00 0.967E+00   -.133E+01 -.393E+00 -.962E+00   -.802E+00 -.234E+00 -.582E+00   0.211E-03 0.665E-04 0.148E-03
   -.133E+01 -.417E+00 -.967E+00   0.133E+01 0.393E+00 0.962E+00   0.802E+00 0.234E+00 0.582E+00   -.214E-03 -.681E-04 -.147E-03
 -----------------------------------------------------------------------------------------------
   -.497E-05 0.449E-05 -.330E-05   0.444E-15 0.000E+00 -.555E-15   0.628E-05 -.357E-05 0.330E-05   -.212E-05 -.163E-05 0.518E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02754      2.73917      2.75392        -0.800395     -0.210180     -0.576209
      1.33969      1.36252      1.34777         0.800394      0.210180      0.576210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20843429 eV

  energy  without entropy=      -10.20843429  energy(sigma->0) =      -10.20843429
 d Force =-0.2894998E-02[-0.296E-02,-0.283E-02]  d Energy =-0.2894886E-02-0.111E-06
 d Force =-0.4823427E-02[-0.493E-02,-0.471E-02]  d Ewald  =-0.4823386E-02-0.408E-07
 


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


    POTLOK:  cpu time      0.0674: real time      0.0674


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.208434  see above
  kinetic energy EKIN   =         0.004987
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203447 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.053 BETA=-1.051
    WAVPRE:  cpu time      0.0275: real time      0.0275
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0241: real time      0.0240
     LOOP+:  cpu time      1.1770: real time      1.1772


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0610: real time      0.0610
     EDDAV:  cpu time      0.2451: real time      0.2449
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0237
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3413: real time      0.3411

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.2300381E-02  (-0.1389581E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450568 magnetization 

 Broyden mixing:
  rms(total) = 0.69836E-04    rms(broyden)= 0.69835E-04
  rms(prec ) = 0.12892E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87652506
  -Hartree energ DENC   =       -15.98147615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96368530
  PAW double counting   =       864.30966755     -829.35012186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23024578
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20613388 eV

  energy without entropy =      -10.20613388  energy(sigma->0) =      -10.20613388


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0606: real time      0.0605
     EDDAV:  cpu time      0.2664: real time      0.2662
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3336: real time      0.3334

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3854747E-07  (-0.3346102E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87652506
  -Hartree energ DENC   =       -15.98146008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96369082
  PAW double counting   =       864.27004489     -829.31049923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23023521
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20613392 eV

  energy without entropy =      -10.20613392  energy(sigma->0) =      -10.20613392


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3211       2 -83.3211
 
 
 
 E-fermi :   6.2266     XC(G=0):  -9.2595     alpha+bet :-11.7304

 val. band max:        6.0393534946   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4206383192   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3812848246
 Fermi energy:         6.2266007267

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1174      2.00000
      2       5.3694      2.00000
      3       5.7713      2.00000
      4       6.0394      2.00000
      5       8.0436      0.00000
      6       8.1888      0.00000
      7       8.4477      0.00000
      8       8.8582      0.00000
      9      13.3758      0.00000
     10      13.3932      0.00000
     11      13.5887      0.00000
     12      16.6264      0.00000
     13      16.8056      0.00000
     14      17.0892      0.00000
     15      21.0031      0.00000
     16      28.3492      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7640      2.00000
      2       0.4179      2.00000
      3       4.5252      2.00000
      4       4.9548      2.00000
      5       7.3920      0.00000
      6       8.9284      0.00000
      7       9.4403      0.00000
      8      13.4032      0.00000
      9      13.5923      0.00000
     10      13.7298      0.00000
     11      14.6801      0.00000
     12      19.1518      0.00000
     13      20.1038      0.00000
     14      20.2055      0.00000
     15      22.2944      0.00000
     16      23.1038      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7981      2.00000
      2       0.5853      2.00000
      3       4.5164      2.00000
      4       4.8287      2.00000
      5       7.3243      0.00000
      6       8.9189      0.00000
      7       9.2814      0.00000
      8      13.4288      0.00000
      9      13.7044      0.00000
     10      13.8277      0.00000
     11      14.7672      0.00000
     12      19.0606      0.00000
     13      20.1500      0.00000
     14      20.2034      0.00000
     15      22.2702      0.00000
     16      23.2938      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7762      2.00000
      2       0.4771      2.00000
      3       4.5015      2.00000
      4       4.9335      2.00000
      5       7.3663      0.00000
      6       8.9052      0.00000
      7       9.4034      0.00000
      8      13.4219      0.00000
      9      13.6047      0.00000
     10      13.7832      0.00000
     11      14.7104      0.00000
     12      19.1188      0.00000
     13      20.1148      0.00000
     14      20.2100      0.00000
     15      22.2828      0.00000
     16      23.1688      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7265      2.00000
      2       0.2448      2.00000
      3       4.6957      2.00000
      4       4.8982      2.00000
      5       7.4833      0.00000
      6       9.1565      0.00000
      7       9.3954      0.00000
      8      13.4139      0.00000
      9      13.4775      0.00000
     10      13.5647      0.00000
     11      14.5956      0.00000
     12      19.2669      0.00000
     13      20.0943      0.00000
     14      20.1622      0.00000
     15      22.3451      0.00000
     16      22.9578      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2473      2.00000
      2       0.7152      2.00000
      3       3.2681      2.00000
      4       3.4107      2.00000
      5       6.4275      0.00000
      6       7.7011      0.00000
      7      12.8607      0.00000
      8      12.8838      0.00000
      9      15.3261      0.00000
     10      15.4927      0.00000
     11      18.6186      0.00000
     12      18.9684      0.00000
     13      19.1651      0.00000
     14      20.7062      0.00000
     15      21.6113      0.00000
     16      21.9475      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2485      2.00000
      2       0.7261      2.00000
      3       3.2292      2.00000
      4       3.4359      2.00000
      5       6.4206      0.00000
      6       7.7131      0.00000
      7      12.8683      0.00000
      8      12.8839      0.00000
      9      15.3190      0.00000
     10      15.4842      0.00000
     11      18.6428      0.00000
     12      18.9187      0.00000
     13      19.1954      0.00000
     14      20.7084      0.00000
     15      21.6613      0.00000
     16      21.9410      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2462      2.00000
      2       0.7052      2.00000
      3       3.3404      2.00000
      4       3.3513      2.00000
      5       6.4341      0.00000
      6       7.6898      0.00000
      7      12.8575      0.00000
      8      12.8795      0.00000
      9      15.3334      0.00000
     10      15.5003      0.00000
     11      18.5995      0.00000
     12      19.0314      0.00000
     13      19.1168      0.00000
     14      20.7040      0.00000
     15      21.5729      0.00000
     16      21.9484      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9918      2.00000
      2      -0.8746      2.00000
      3       1.4051      2.00000
      4       3.5561      2.00000
      5       7.1534      0.00000
      6      11.5771      0.00000
      7      12.1964      0.00000
      8      12.5311      0.00000
      9      13.0589      0.00000
     10      13.3353      0.00000
     11      19.8023      0.00000
     12      20.5343      0.00000
     13      21.1816      0.00000
     14      21.2643      0.00000
     15      22.1983      0.00000
     16      23.2166      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0202      2.00000
      2      -0.8197      2.00000
      3       1.4183      2.00000
      4       3.5133      2.00000
      5       7.1135      0.00000
      6      11.6303      0.00000
      7      12.2399      0.00000
      8      12.5196      0.00000
      9      13.0659      0.00000
     10      13.2874      0.00000
     11      19.7521      0.00000
     12      20.5768      0.00000
     13      21.1438      0.00000
     14      21.3020      0.00000
     15      22.2291      0.00000
     16      23.3289      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9395      2.00000
      2      -0.9693      2.00000
      3       1.3746      2.00000
      4       3.6350      2.00000
      5       7.2215      0.00000
      6      11.5059      0.00000
      7      12.1314      0.00000
      8      12.5429      0.00000
      9      13.0128      0.00000
     10      13.4289      0.00000
     11      19.8983      0.00000
     12      20.4517      0.00000
     13      21.1934      0.00000
     14      21.2730      0.00000
     15      22.1208      0.00000
     16      23.1450      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8460      2.00000
      2      -1.1340      2.00000
      3       1.3529      2.00000
      4       3.7218      2.00000
      5       7.3705      0.00000
      6      11.3354      0.00000
      7      11.9783      0.00000
      8      12.7423      0.00000
      9      12.9753      0.00000
     10      13.4272      0.00000
     11      20.0502      0.00000
     12      20.4201      0.00000
     13      21.1069      0.00000
     14      21.3449      0.00000
     15      22.0569      0.00000
     16      22.7808      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9024      2.00000
      2      -1.0415      2.00000
      3       1.3822      2.00000
      4       3.6542      2.00000
      5       7.2965      0.00000
      6      11.3949      0.00000
      7      12.0445      0.00000
      8      12.6876      0.00000
      9      13.0483      0.00000
     10      13.3667      0.00000
     11      19.9495      0.00000
     12      20.4872      0.00000
     13      21.1718      0.00000
     14      21.2389      0.00000
     15      22.1438      0.00000
     16      22.8447      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8133      2.00000
      2      -1.1867      2.00000
      3       1.3411      2.00000
      4       3.7524      2.00000
      5       7.4169      0.00000
      6      11.2962      0.00000
      7      11.9354      0.00000
      8      12.8051      0.00000
      9      12.9388      0.00000
     10      13.4317      0.00000
     11      20.1083      0.00000
     12      20.3943      0.00000
     13      21.0758      0.00000
     14      21.3974      0.00000
     15      22.0167      0.00000
     16      22.7140      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
 18.423  25.704   0.000   0.002   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.002   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.645  -2.119   0.033   0.084   0.116  -0.011  -0.027  -0.037
 -2.119   0.866  -0.017  -0.041  -0.056   0.005   0.013   0.018
  0.033  -0.017   2.988   0.125   0.089  -0.660  -0.039  -0.028
  0.084  -0.041   0.125   2.984   0.024  -0.039  -0.659  -0.008
  0.116  -0.056   0.089   0.024   2.979  -0.028  -0.008  -0.658
 -0.011   0.005  -0.660  -0.039  -0.028   0.156   0.011   0.008
 -0.027   0.013  -0.039  -0.659  -0.008   0.011   0.156   0.002
 -0.037   0.018  -0.028  -0.008  -0.658   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0273: real time      0.0272
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0823: real time      0.0823
    STRESS:  cpu time      0.1952: real time      0.1951
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.74219   -75.51117   -75.62327     3.12938     4.42093     0.81116
  Hartree     5.32021     5.33397     5.32730     0.35484     0.50156     0.08998
  E(xc)     -25.37863   -25.38178   -25.38025    -0.02693    -0.03789    -0.00769
  Local     -29.85528   -30.09381   -29.97814    -3.30311    -4.66906    -0.84328
  n-local    76.68209    76.75062    76.71736     0.64947     0.91483     0.18193
  augment   -11.30901   -11.31249   -11.31080    -0.02912    -0.04091    -0.00870
  Kinetic    57.47906    57.45916    57.46879    -0.40810    -0.57964    -0.08963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48907     0.53732     0.51383     0.36644     0.50981     0.13377
  in kB      19.16193    21.05222    20.13170    14.35730    19.97438     5.24124
  external pressure =       20.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     20.21 kB
  Total+kin.    19.362      21.053      20.227      14.368      19.981       5.379

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+01 0.433E+00 0.100E+01   -.137E+01 -.407E+00 -.994E+00   -.830E+00 -.242E+00 -.602E+00   -.719E-04 -.274E-04 -.592E-04
   -.138E+01 -.433E+00 -.100E+01   0.137E+01 0.407E+00 0.994E+00   0.830E+00 0.242E+00 0.602E+00   0.725E-04 0.276E-04 0.587E-04
 -----------------------------------------------------------------------------------------------
   -.718E-05 -.584E-06 -.168E-05   0.444E-15 0.000E+00 -.777E-15   0.611E-05 0.131E-06 0.222E-05   0.616E-06 0.252E-06 -.504E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02848      2.73922      2.75457        -0.827749     -0.216727     -0.595655
      1.33876      1.36248      1.34713         0.827749      0.216727      0.595655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20613392 eV

  energy  without entropy=      -10.20613392  energy(sigma->0) =      -10.20613392
 d Force =-0.2300533E-02[-0.234E-02,-0.226E-02]  d Energy =-0.2300370E-02-0.162E-06
 d Force =-0.3829578E-02[-0.389E-02,-0.377E-02]  d Ewald  =-0.3829568E-02-0.995E-08
 


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


    POTLOK:  cpu time      0.0675: real time      0.0674


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.206134  see above
  kinetic energy EKIN   =         0.002693
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203441 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.030
    WAVPRE:  cpu time      0.0281: real time      0.0280
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0244: real time      0.0245
     LOOP+:  cpu time      1.1840: real time      1.1843


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0605: real time      0.0604
     EDDAV:  cpu time      0.2467: real time      0.2465
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0236: real time      0.0236
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3423: real time      0.3420

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1609913E-02  (-0.6351783E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450639 magnetization 

 Broyden mixing:
  rms(total) = 0.27848E-04    rms(broyden)= 0.27848E-04
  rms(prec ) = 0.42358E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87385049
  -Hartree energ DENC   =       -15.98169380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96369979
  PAW double counting   =       864.30492568     -829.34543972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.22947300
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20452397 eV

  energy without entropy =      -10.20452396  energy(sigma->0) =      -10.20452397


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0608: real time      0.0608
     EDDAV:  cpu time      0.2575: real time      0.2573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3247

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2364847E-07  (-0.2447011E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450639 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87385049
  -Hartree energ DENC   =       -15.98170383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96369956
  PAW double counting   =       864.30522790     -829.34574081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.22948163
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20452399 eV

  energy without entropy =      -10.20452399  energy(sigma->0) =      -10.20452399


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3213       2 -83.3213
 
 
 
 E-fermi :   6.2300     XC(G=0):  -9.2596     alpha+bet :-11.7304

 val. band max:        6.0471017915   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4196148420   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3725130506
 Fermi energy:         6.2299687222

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1177      2.00000
      2       5.3622      2.00000
      3       5.7713      2.00000
      4       6.0471      2.00000
      5       8.0390      0.00000
      6       8.1880      0.00000
      7       8.4520      0.00000
      8       8.8580      0.00000
      9      13.3757      0.00000
     10      13.3940      0.00000
     11      13.5880      0.00000
     12      16.6211      0.00000
     13      16.8054      0.00000
     14      17.0941      0.00000
     15      21.0027      0.00000
     16      28.3462      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7641      2.00000
      2       0.4169      2.00000
      3       4.5212      2.00000
      4       4.9600      2.00000
      5       7.3918      0.00000
      6       8.9231      0.00000
      7       9.4462      0.00000
      8      13.3999      0.00000
      9      13.5919      0.00000
     10      13.7318      0.00000
     11      14.6792      0.00000
     12      19.1519      0.00000
     13      20.1027      0.00000
     14      20.2067      0.00000
     15      22.2943      0.00000
     16      23.1015      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7992      2.00000
      2       0.5891      2.00000
      3       4.5120      2.00000
      4       4.8302      2.00000
      5       7.3224      0.00000
      6       8.9135      0.00000
      7       9.2828      0.00000
      8      13.4271      0.00000
      9      13.7065      0.00000
     10      13.8321      0.00000
     11      14.7687      0.00000
     12      19.0583      0.00000
     13      20.1504      0.00000
     14      20.2042      0.00000
     15      22.2696      0.00000
     16      23.2970      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7767      2.00000
      2       0.4776      2.00000
      3       4.4966      2.00000
      4       4.9384      2.00000
      5       7.3655      0.00000
      6       8.8993      0.00000
      7       9.4085      0.00000
      8      13.4197      0.00000
      9      13.6039      0.00000
     10      13.7866      0.00000
     11      14.7102      0.00000
     12      19.1181      0.00000
     13      20.1140      0.00000
     14      20.2112      0.00000
     15      22.2824      0.00000
     16      23.1682      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7260      2.00000
      2       0.2409      2.00000
      3       4.6941      2.00000
      4       4.9023      2.00000
      5       7.4850      0.00000
      6       9.1551      0.00000
      7       9.4007      0.00000
      8      13.4093      0.00000
      9      13.4752      0.00000
     10      13.5652      0.00000
     11      14.5934      0.00000
     12      19.2692      0.00000
     13      20.0927      0.00000
     14      20.1629      0.00000
     15      22.3462      0.00000
     16      22.9529      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2477      2.00000
      2       0.7147      2.00000
      3       3.2668      2.00000
      4       3.4125      2.00000
      5       6.4268      0.00000
      6       7.7011      0.00000
      7      12.8600      0.00000
      8      12.8841      0.00000
      9      15.3257      0.00000
     10      15.4927      0.00000
     11      18.6170      0.00000
     12      18.9674      0.00000
     13      19.1680      0.00000
     14      20.7056      0.00000
     15      21.6077      0.00000
     16      21.9479      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2489      2.00000
      2       0.7261      2.00000
      3       3.2267      2.00000
      4       3.4381      2.00000
      5       6.4196      0.00000
      6       7.7136      0.00000
      7      12.8681      0.00000
      8      12.8842      0.00000
      9      15.3182      0.00000
     10      15.4838      0.00000
     11      18.6422      0.00000
     12      18.9164      0.00000
     13      19.1989      0.00000
     14      20.7080      0.00000
     15      21.6594      0.00000
     16      21.9411      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2465      2.00000
      2       0.7042      2.00000
      3       3.3415      2.00000
      4       3.3513      2.00000
      5       6.4337      0.00000
      6       7.6893      0.00000
      7      12.8567      0.00000
      8      12.8796      0.00000
      9      15.3333      0.00000
     10      15.5007      0.00000
     11      18.5972      0.00000
     12      19.0319      0.00000
     13      19.1186      0.00000
     14      20.7034      0.00000
     15      21.5681      0.00000
     16      21.9489      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9939      2.00000
      2      -0.8720      2.00000
      3       1.4057      2.00000
      4       3.5545      2.00000
      5       7.1507      0.00000
      6      11.5786      0.00000
      7      12.1985      0.00000
      8      12.5273      0.00000
      9      13.0607      0.00000
     10      13.3362      0.00000
     11      19.7989      0.00000
     12      20.5341      0.00000
     13      21.1801      0.00000
     14      21.2663      0.00000
     15      22.2003      0.00000
     16      23.2160      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0229      2.00000
      2      -0.8156      2.00000
      3       1.4192      2.00000
      4       3.5105      2.00000
      5       7.1099      0.00000
      6      11.6333      0.00000
      7      12.2431      0.00000
      8      12.5159      0.00000
      9      13.0675      0.00000
     10      13.2867      0.00000
     11      19.7476      0.00000
     12      20.5779      0.00000
     13      21.1415      0.00000
     14      21.3050      0.00000
     15      22.2318      0.00000
     16      23.3297      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9401      2.00000
      2      -0.9694      2.00000
      3       1.3741      2.00000
      4       3.6361      2.00000
      5       7.2206      0.00000
      6      11.5057      0.00000
      7      12.1320      0.00000
      8      12.5386      0.00000
      9      13.0128      0.00000
     10      13.4332      0.00000
     11      19.8977      0.00000
     12      20.4487      0.00000
     13      21.1931      0.00000
     14      21.2743      0.00000
     15      22.1200      0.00000
     16      23.1457      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8450      2.00000
      2      -1.1369      2.00000
      3       1.3523      2.00000
      4       3.7238      2.00000
      5       7.3725      0.00000
      6      11.3318      0.00000
      7      11.9759      0.00000
      8      12.7427      0.00000
      9      12.9751      0.00000
     10      13.4303      0.00000
     11      20.0518      0.00000
     12      20.4182      0.00000
     13      21.1054      0.00000
     14      21.3463      0.00000
     15      22.0559      0.00000
     16      22.7745      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9030      2.00000
      2      -1.0417      2.00000
      3       1.3827      2.00000
      4       3.6541      2.00000
      5       7.2963      0.00000
      6      11.3926      0.00000
      7      12.0437      0.00000
      8      12.6868      0.00000
      9      13.0511      0.00000
     10      13.3675      0.00000
     11      19.9482      0.00000
     12      20.4874      0.00000
     13      21.1724      0.00000
     14      21.2367      0.00000
     15      22.1459      0.00000
     16      22.8385      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8114      2.00000
      2      -1.1908      2.00000
      3       1.3402      2.00000
      4       3.7551      2.00000
      5       7.4201      0.00000
      6      11.2918      0.00000
      7      11.9318      0.00000
      8      12.8075      0.00000
      9      12.9374      0.00000
     10      13.4345      0.00000
     11      20.1114      0.00000
     12      20.3919      0.00000
     13      21.0735      0.00000
     14      21.4003      0.00000
     15      22.0147      0.00000
     16      22.7062      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
 18.424  25.704   0.000   0.002   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.002   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.645  -2.120   0.034   0.086   0.119  -0.011  -0.027  -0.038
 -2.120   0.866  -0.017  -0.042  -0.057   0.005   0.013   0.018
  0.034  -0.017   2.988   0.128   0.091  -0.660  -0.040  -0.029
  0.086  -0.042   0.128   2.984   0.024  -0.040  -0.659  -0.008
  0.119  -0.057   0.091   0.024   2.979  -0.029  -0.008  -0.657
 -0.011   0.005  -0.660  -0.040  -0.029   0.156   0.012   0.008
 -0.027   0.013  -0.040  -0.659  -0.008   0.012   0.156   0.002
 -0.038   0.018  -0.029  -0.008  -0.657   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0269: real time      0.0269
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0815: real time      0.0814
    STRESS:  cpu time      0.1945: real time      0.1943
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0049: real time      0.0049
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.74690   -75.50481   -75.62225     3.19767     4.52185     0.81041
  Hartree     5.31995     5.33437     5.32738     0.36258     0.51300     0.08979
  E(xc)     -25.37866   -25.38196   -25.38036    -0.02752    -0.03876    -0.00772
  Local     -29.85081   -30.10076   -29.97958    -3.37512    -4.77556    -0.84182
  n-local    76.68212    76.75392    76.71908     0.66365     0.93570     0.18242
  augment   -11.30908   -11.31272   -11.31095    -0.02975    -0.04185    -0.00875
  Kinetic    57.48040    57.45954    57.46964    -0.41702    -0.59290    -0.08875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48984     0.54041     0.51578     0.37450     0.52148     0.13559
  in kB      19.19180    21.17320    20.20835    14.67273    20.43155     5.31233
  external pressure =       20.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     20.24 kB
  Total+kin.    19.289      21.173      20.253      14.669      20.429       5.378

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+01 0.441E+00 0.102E+01   -.140E+01 -.414E+00 -.102E+01   -.849E+00 -.246E+00 -.615E+00   -.325E-04 -.493E-05 -.263E-04
   -.141E+01 -.441E+00 -.102E+01   0.140E+01 0.414E+00 0.102E+01   0.849E+00 0.246E+00 0.615E+00   0.328E-04 0.562E-05 0.263E-04
 -----------------------------------------------------------------------------------------------
   0.259E-05 0.215E-05 -.644E-06   0.222E-15 0.000E+00 -.666E-15   -.255E-05 -.256E-05 0.866E-06   0.289E-06 0.698E-06 0.343E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02913      2.73919      2.75501        -0.846547     -0.219617     -0.608662
      1.33810      1.36250      1.34668         0.846547      0.219617      0.608662
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20452399 eV

  energy  without entropy=      -10.20452399  energy(sigma->0) =      -10.20452399
 d Force =-0.1610067E-02[-0.163E-02,-0.159E-02]  d Energy =-0.1609928E-02-0.139E-06
 d Force =-0.2674565E-02[-0.270E-02,-0.264E-02]  d Ewald  =-0.2674567E-02 0.222E-08
 


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


    POTLOK:  cpu time      0.0676: real time      0.0675


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.204524  see above
  kinetic energy EKIN   =         0.001087
  kin. lattice  EKIN_LAT=         0.000000  (temperature    8.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203437 eV

  maximum distance moved by ions :      0.13E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
    WAVPRE:  cpu time      0.0279: real time      0.0279
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0244: real time      0.0244
     LOOP+:  cpu time      1.1740: real time      1.1742


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0058: real time      0.0058
    SETDIJ:  cpu time      0.0609: real time      0.0609
     EDDAV:  cpu time      0.2429: real time      0.2427
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0238: real time      0.0238
    MIXING:  cpu time      0.0052: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.3393: real time      0.3390

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.8530890E-03  (-0.1856488E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450668 magnetization 

 Broyden mixing:
  rms(total) = 0.41252E-04    rms(broyden)= 0.41252E-04
  rms(prec ) = 0.56105E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87244226
  -Hartree energ DENC   =       -15.98179616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96370626
  PAW double counting   =       864.32624919     -829.36679518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.22905864
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20367088 eV

  energy without entropy =      -10.20367087  energy(sigma->0) =      -10.20367088


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0608: real time      0.0607
     EDDAV:  cpu time      0.2458: real time      0.2457
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3132: real time      0.3129

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1896778E-07  (-0.2062752E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450668 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87244226
  -Hartree energ DENC   =       -15.98179074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96370638
  PAW double counting   =       864.34405686     -829.38459955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.22905001
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20367090 eV

  energy without entropy =      -10.20367089  energy(sigma->0) =      -10.20367090


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3215       2 -83.3215
 
 
 
 E-fermi :   6.2319     XC(G=0):  -9.2596     alpha+bet :-11.7304

 val. band max:        6.0516782525   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4190580498   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3673797973
 Fermi energy:         6.2319426426

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1178      2.00000
      2       5.3587      2.00000
      3       5.7706      2.00000
      4       6.0517      2.00000
      5       8.0363      0.00000
      6       8.1881      0.00000
      7       8.4540      0.00000
      8       8.8578      0.00000
      9      13.3756      0.00000
     10      13.3944      0.00000
     11      13.5877      0.00000
     12      16.6181      0.00000
     13      16.8058      0.00000
     14      17.0964      0.00000
     15      21.0024      0.00000
     16      28.3462      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7641      2.00000
      2       0.4160      2.00000
      3       4.5192      2.00000
      4       4.9628      2.00000
      5       7.3919      0.00000
      6       8.9206      0.00000
      7       9.4495      0.00000
      8      13.3982      0.00000
      9      13.5913      0.00000
     10      13.7327      0.00000
     11      14.6784      0.00000
     12      19.1522      0.00000
     13      20.1020      0.00000
     14      20.2073      0.00000
     15      22.2943      0.00000
     16      23.1000      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7999      2.00000
      2       0.5914      2.00000
      3       4.5098      2.00000
      4       4.8304      2.00000
      5       7.3213      0.00000
      6       8.9109      0.00000
      7       9.2828      0.00000
      8      13.4263      0.00000
      9      13.7079      0.00000
     10      13.8346      0.00000
     11      14.7698      0.00000
     12      19.0569      0.00000
     13      20.1507      0.00000
     14      20.2047      0.00000
     15      22.2693      0.00000
     16      23.2991      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7769      2.00000
      2       0.4776      2.00000
      3       4.4940      2.00000
      4       4.9411      2.00000
      5       7.3652      0.00000
      6       8.8963      0.00000
      7       9.4113      0.00000
      8      13.4186      0.00000
      9      13.6031      0.00000
     10      13.7884      0.00000
     11      14.7100      0.00000
     12      19.1179      0.00000
     13      20.1134      0.00000
     14      20.2119      0.00000
     15      22.2822      0.00000
     16      23.1676      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7258      2.00000
      2       0.2392      2.00000
      3       4.6928      2.00000
      4       4.9049      2.00000
      5       7.4857      0.00000
      6       9.1537      0.00000
      7       9.4038      0.00000
      8      13.4068      0.00000
      9      13.4740      0.00000
     10      13.5659      0.00000
     11      14.5923      0.00000
     12      19.2702      0.00000
     13      20.0917      0.00000
     14      20.1635      0.00000
     15      22.3466      0.00000
     16      22.9504      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2479      2.00000
      2       0.7145      2.00000
      3       3.2661      2.00000
      4       3.4135      2.00000
      5       6.4265      0.00000
      6       7.7011      0.00000
      7      12.8597      0.00000
      8      12.8843      0.00000
      9      15.3254      0.00000
     10      15.4927      0.00000
     11      18.6161      0.00000
     12      18.9671      0.00000
     13      19.1694      0.00000
     14      20.7054      0.00000
     15      21.6058      0.00000
     16      21.9481      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2491      2.00000
      2       0.7261      2.00000
      3       3.2253      2.00000
      4       3.4394      2.00000
      5       6.4191      0.00000
      6       7.7139      0.00000
      7      12.8681      0.00000
      8      12.8843      0.00000
      9      15.3178      0.00000
     10      15.4836      0.00000
     11      18.6419      0.00000
     12      18.9151      0.00000
     13      19.2008      0.00000
     14      20.7078      0.00000
     15      21.6585      0.00000
     16      21.9410      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2467      2.00000
      2       0.7037      2.00000
      3       3.3423      2.00000
      4       3.3511      2.00000
      5       6.4335      0.00000
      6       7.6890      0.00000
      7      12.8563      0.00000
      8      12.8797      0.00000
      9      15.3332      0.00000
     10      15.5008      0.00000
     11      18.5959      0.00000
     12      19.0326      0.00000
     13      19.1192      0.00000
     14      20.7030      0.00000
     15      21.5655      0.00000
     16      21.9492      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9950      2.00000
      2      -0.8706      2.00000
      3       1.4061      2.00000
      4       3.5536      2.00000
      5       7.1493      0.00000
      6      11.5793      0.00000
      7      12.1995      0.00000
      8      12.5255      0.00000
      9      13.0618      0.00000
     10      13.3364      0.00000
     11      19.7972      0.00000
     12      20.5342      0.00000
     13      21.1791      0.00000
     14      21.2674      0.00000
     15      22.2014      0.00000
     16      23.2148      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0244      2.00000
      2      -0.8134      2.00000
      3       1.4197      2.00000
      4       3.5089      2.00000
      5       7.1079      0.00000
      6      11.6349      0.00000
      7      12.2448      0.00000
      8      12.5141      0.00000
      9      13.0685      0.00000
     10      13.2860      0.00000
     11      19.7450      0.00000
     12      20.5787      0.00000
     13      21.1400      0.00000
     14      21.3067      0.00000
     15      22.2333      0.00000
     16      23.3294      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9401      2.00000
      2      -0.9700      2.00000
      3       1.3737      2.00000
      4       3.6370      2.00000
      5       7.2205      0.00000
      6      11.5051      0.00000
      7      12.1318      0.00000
      8      12.5366      0.00000
      9      13.0127      0.00000
     10      13.4358      0.00000
     11      19.8980      0.00000
     12      20.4468      0.00000
     13      21.1925      0.00000
     14      21.2754      0.00000
     15      22.1193      0.00000
     16      23.1451      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8445      2.00000
      2      -1.1383      2.00000
      3       1.3520      2.00000
      4       3.7249      2.00000
      5       7.3734      0.00000
      6      11.3301      0.00000
      7      11.9746      0.00000
      8      12.7425      0.00000
      9      12.9748      0.00000
     10      13.4322      0.00000
     11      20.0526      0.00000
     12      20.4170      0.00000
     13      21.1046      0.00000
     14      21.3473      0.00000
     15      22.0552      0.00000
     16      22.7716      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9037      2.00000
      2      -1.0413      2.00000
      3       1.3831      2.00000
      4       3.6536      2.00000
      5       7.2958      0.00000
      6      11.3918      0.00000
      7      12.0437      0.00000
      8      12.6859      0.00000
      9      13.0528      0.00000
     10      13.3677      0.00000
     11      19.9470      0.00000
     12      20.4877      0.00000
     13      21.1731      0.00000
     14      21.2350      0.00000
     15      22.1474      0.00000
     16      22.8359      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8103      2.00000
      2      -1.1931      2.00000
      3       1.3397      2.00000
      4       3.7565      2.00000
      5       7.4218      0.00000
      6      11.2895      0.00000
      7      11.9299      0.00000
      8      12.8088      0.00000
      9      12.9365      0.00000
     10      13.4362      0.00000
     11      20.1131      0.00000
     12      20.3905      0.00000
     13      21.0723      0.00000
     14      21.4021      0.00000
     15      22.0134      0.00000
     16      22.7022      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
 18.424  25.704   0.000   0.002   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.006
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.002   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.006   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.646  -2.120   0.034   0.087   0.120  -0.011  -0.028  -0.038
 -2.120   0.867  -0.017  -0.042  -0.058   0.005   0.013   0.018
  0.034  -0.017   2.988   0.130   0.092  -0.660  -0.041  -0.029
  0.087  -0.042   0.130   2.984   0.024  -0.041  -0.659  -0.007
  0.120  -0.058   0.092   0.024   2.979  -0.029  -0.007  -0.657
 -0.011   0.005  -0.660  -0.041  -0.029   0.156   0.012   0.008
 -0.028   0.013  -0.041  -0.659  -0.007   0.012   0.156   0.002
 -0.038   0.018  -0.029  -0.007  -0.657   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0269: real time      0.0269
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0810: real time      0.0809
    STRESS:  cpu time      0.1935: real time      0.1934
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.74972   -75.50114   -75.62168     3.23321     4.57748     0.79648
  Hartree     5.31980     5.33460     5.32743     0.36661     0.51931     0.08815
  E(xc)     -25.37867   -25.38205   -25.38041    -0.02782    -0.03924    -0.00762
  Local     -29.84814   -30.10474   -29.98040    -3.41256    -4.83420    -0.82672
  n-local    76.68205    76.75576    76.72001     0.67091     0.94708     0.17989
  augment   -11.30911   -11.31284   -11.31103    -0.03008    -0.04236    -0.00865
  Kinetic    57.48115    57.45973    57.47010    -0.42172    -0.60025    -0.08647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49019     0.54213     0.51684     0.37855     0.52781     0.13506
  in kB      19.20564    21.24057    20.24992    14.83142    20.67959     5.29169
  external pressure =       20.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     20.25 kB
  Total+kin.    19.235      21.243      20.262      14.823      20.674       5.311

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+01 0.441E+00 0.103E+01   -.142E+01 -.414E+00 -.103E+01   -.859E+00 -.246E+00 -.621E+00   0.137E-04 0.127E-04 0.187E-04
   -.142E+01 -.441E+00 -.103E+01   0.142E+01 0.414E+00 0.103E+01   0.859E+00 0.246E+00 0.621E+00   -.134E-04 -.123E-04 -.183E-04
 -----------------------------------------------------------------------------------------------
   0.588E-05 -.150E-06 0.181E-05   0.444E-15 0.000E+00 -.888E-15   -.434E-05 0.354E-06 -.178E-05   0.285E-06 0.402E-06 0.352E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02949      2.73909      2.75524        -0.856668     -0.218685     -0.615136
      1.33774      1.36260      1.34645         0.856669      0.218686      0.615136
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20367090 eV

  energy  without entropy=      -10.20367089  energy(sigma->0) =      -10.20367090
 d Force =-0.8531275E-03[-0.858E-03,-0.848E-03]  d Energy =-0.8530936E-03-0.339E-07
 d Force =-0.1408226E-02[-0.142E-02,-0.140E-02]  d Ewald  =-0.1408229E-02 0.266E-08
 


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


    POTLOK:  cpu time      0.0674: real time      0.0673


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.203671  see above
  kinetic energy EKIN   =         0.000236
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203435 eV

  maximum distance moved by ions :      0.68E-04

      MLFF:  cpu time      0.0011: real time      0.0017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.0280: real time      0.0280
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0245: real time      0.0245
     LOOP+:  cpu time      1.1580: real time      1.1583


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0603: real time      0.0603
     EDDAV:  cpu time      0.2478: real time      0.2474
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0238: real time      0.0238
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3432

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.6221773E-04  (-0.3612006E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450668 magnetization 

 Broyden mixing:
  rms(total) = 0.36807E-04    rms(broyden)= 0.36807E-04
  rms(prec ) = 0.63477E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87235685
  -Hartree energ DENC   =       -15.98178043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96370346
  PAW double counting   =       864.40955744     -829.45009915
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =         6.22901263
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20360866 eV

  energy without entropy =      -10.20360866  energy(sigma->0) =      -10.20360866


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




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


    POTLOK:  cpu time      0.0060: real time      0.0062
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.2417: real time      0.2415
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3092: real time      0.3092

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1486092E-07  (-0.1189593E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450668 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87235685
  -Hartree energ DENC   =       -15.98180156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96370247
  PAW double counting   =       864.39963508     -829.44017732
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =         6.22903328
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20360868 eV

  energy without entropy =      -10.20360867  energy(sigma->0) =      -10.20360867


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3215       2 -83.3215
 
 
 
 E-fermi :   6.2326     XC(G=0):  -9.2596     alpha+bet :-11.7304

 val. band max:        6.0530638990   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4189910876   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3659271886
 Fermi energy:         6.2326098558

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1178      2.00000
      2       5.3589      2.00000
      3       5.7690      2.00000
      4       6.0531      2.00000
      5       8.0356      0.00000
      6       8.1890      0.00000
      7       8.4538      0.00000
      8       8.8578      0.00000
      9      13.3755      0.00000
     10      13.3945      0.00000
     11      13.5876      0.00000
     12      16.6173      0.00000
     13      16.8068      0.00000
     14      17.0961      0.00000
     15      21.0024      0.00000
     16      28.3424      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7640      2.00000
      2       0.4152      2.00000
      3       4.5193      2.00000
      4       4.9633      2.00000
      5       7.3923      0.00000
      6       8.9209      0.00000
      7       9.4501      0.00000
      8      13.3980      0.00000
      9      13.5905      0.00000
     10      13.7325      0.00000
     11      14.6780      0.00000
     12      19.1526      0.00000
     13      20.1017      0.00000
     14      20.2074      0.00000
     15      22.2944      0.00000
     16      23.0991      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8001      2.00000
      2       0.5923      2.00000
      3       4.5100      2.00000
      4       4.8295      2.00000
      5       7.3210      0.00000
      6       8.9111      0.00000
      7       9.2816      0.00000
      8      13.4263      0.00000
      9      13.7087      0.00000
     10      13.8351      0.00000
     11      14.7702      0.00000
     12      19.0564      0.00000
     13      20.1510      0.00000
     14      20.2047      0.00000
     15      22.2693      0.00000
     16      23.3002      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7768      2.00000
      2       0.4771      2.00000
      3       4.4938      2.00000
      4       4.9417      2.00000
      5       7.3654      0.00000
      6       8.8962      0.00000
      7       9.4118      0.00000
      8      13.4186      0.00000
      9      13.6023      0.00000
     10      13.7885      0.00000
     11      14.7097      0.00000
     12      19.1182      0.00000
     13      20.1132      0.00000
     14      20.2121      0.00000
     15      22.2823      0.00000
     16      23.1671      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7259      2.00000
      2       0.2395      2.00000
      3       4.6916      2.00000
      4       4.9059      2.00000
      5       7.4854      0.00000
      6       9.1522      0.00000
      7       9.4049      0.00000
      8      13.4064      0.00000
      9      13.4739      0.00000
     10      13.5668      0.00000
     11      14.5924      0.00000
     12      19.2700      0.00000
     13      20.0914      0.00000
     14      20.1639      0.00000
     15      22.3465      0.00000
     16      22.9504      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2479      2.00000
      2       0.7144      2.00000
      3       3.2659      2.00000
      4       3.4137      2.00000
      5       6.4265      0.00000
      6       7.7010      0.00000
      7      12.8597      0.00000
      8      12.8843      0.00000
      9      15.3254      0.00000
     10      15.4927      0.00000
     11      18.6159      0.00000
     12      18.9673      0.00000
     13      19.1694      0.00000
     14      20.7053      0.00000
     15      21.6056      0.00000
     16      21.9481      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2492      2.00000
      2       0.7262      2.00000
      3       3.2250      2.00000
      4       3.4397      2.00000
      5       6.4190      0.00000
      6       7.7140      0.00000
      7      12.8681      0.00000
      8      12.8843      0.00000
      9      15.3177      0.00000
     10      15.4835      0.00000
     11      18.6418      0.00000
     12      18.9151      0.00000
     13      19.2010      0.00000
     14      20.7078      0.00000
     15      21.6588      0.00000
     16      21.9408      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2467      2.00000
      2       0.7036      2.00000
      3       3.3429      2.00000
      4       3.3506      2.00000
      5       6.4335      0.00000
      6       7.6889      0.00000
      7      12.8562      0.00000
      8      12.8797      0.00000
      9      15.3333      0.00000
     10      15.5009      0.00000
     11      18.5956      0.00000
     12      19.0335      0.00000
     13      19.1186      0.00000
     14      20.7030      0.00000
     15      21.5651      0.00000
     16      21.9491      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9951      2.00000
      2      -0.8706      2.00000
      3       1.4062      2.00000
      4       3.5534      2.00000
      5       7.1493      0.00000
      6      11.5791      0.00000
      7      12.1994      0.00000
      8      12.5257      0.00000
      9      13.0621      0.00000
     10      13.3361      0.00000
     11      19.7970      0.00000
     12      20.5345      0.00000
     13      21.1787      0.00000
     14      21.2676      0.00000
     15      22.2018      0.00000
     16      23.2132      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0246      2.00000
      2      -0.8130      2.00000
      3       1.4199      2.00000
      4       3.5085      2.00000
      5       7.1076      0.00000
      6      11.6351      0.00000
      7      12.2450      0.00000
      8      12.5142      0.00000
      9      13.0688      0.00000
     10      13.2855      0.00000
     11      19.7446      0.00000
     12      20.5792      0.00000
     13      21.1395      0.00000
     14      21.3071      0.00000
     15      22.2337      0.00000
     16      23.3282      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9395      2.00000
      2      -0.9711      2.00000
      3       1.3734      2.00000
      4       3.6379      2.00000
      5       7.2213      0.00000
      6      11.5041      0.00000
      7      12.1309      0.00000
      8      12.5370      0.00000
      9      13.0123      0.00000
     10      13.4367      0.00000
     11      19.8991      0.00000
     12      20.4461      0.00000
     13      21.1918      0.00000
     14      21.2763      0.00000
     15      22.1185      0.00000
     16      23.1432      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8444      2.00000
      2      -1.1384      2.00000
      3       1.3519      2.00000
      4       3.7251      2.00000
      5       7.3734      0.00000
      6      11.3301      0.00000
      7      11.9747      0.00000
      8      12.7421      0.00000
      9      12.9746      0.00000
     10      13.4329      0.00000
     11      20.0527      0.00000
     12      20.4166      0.00000
     13      21.1045      0.00000
     14      21.3477      0.00000
     15      22.0549      0.00000
     16      22.7720      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9044      2.00000
      2      -1.0402      2.00000
      3       1.3834      2.00000
      4       3.6529      2.00000
      5       7.2949      0.00000
      6      11.3926      0.00000
      7      12.0446      0.00000
      8      12.6850      0.00000
      9      13.0534      0.00000
     10      13.3674      0.00000
     11      19.9459      0.00000
     12      20.4882      0.00000
     13      21.1738      0.00000
     14      21.2341      0.00000
     15      22.1481      0.00000
     16      22.8369      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8101      2.00000
      2      -1.1935      2.00000
      3       1.3395      2.00000
      4       3.7568      2.00000
      5       7.4220      0.00000
      6      11.2893      0.00000
      7      11.9296      0.00000
      8      12.8088      0.00000
      9      12.9361      0.00000
     10      13.4367      0.00000
     11      20.1136      0.00000
     12      20.3900      0.00000
     13      21.0720      0.00000
     14      21.4027      0.00000
     15      22.0128      0.00000
     16      22.7021      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
 18.424  25.704   0.000   0.002   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.006
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.002   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.006   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.646  -2.120   0.033   0.087   0.120  -0.011  -0.028  -0.038
 -2.120   0.867  -0.017  -0.042  -0.058   0.005   0.013   0.018
  0.033  -0.017   2.988   0.130   0.092  -0.660  -0.041  -0.029
  0.087  -0.042   0.130   2.984   0.023  -0.041  -0.659  -0.007
  0.120  -0.058   0.092   0.023   2.979  -0.029  -0.007  -0.657
 -0.011   0.005  -0.660  -0.041  -0.029   0.156   0.012   0.008
 -0.028   0.013  -0.041  -0.659  -0.007   0.012   0.156   0.002
 -0.038   0.018  -0.029  -0.007  -0.657   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0273: real time      0.0272
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0822: real time      0.0822
    STRESS:  cpu time      0.1959: real time      0.1958
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.75053   -75.50034   -75.62159     3.23565     4.58730     0.76934
  Hartree     5.31974     5.33464     5.32743     0.36690     0.52043     0.08506
  E(xc)     -25.37866   -25.38206   -25.38041    -0.02784    -0.03932    -0.00739
  Local     -29.84731   -30.10558   -29.98049    -3.41525    -4.84464    -0.79804
  n-local    76.68185    76.75602    76.72006     0.67128     0.94900     0.17438
  augment   -11.30909   -11.31285   -11.31103    -0.03009    -0.04244    -0.00841
  Kinetic    57.48125    57.45969    57.47012    -0.42218    -0.60165    -0.08284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49007     0.54234     0.51691     0.37847     0.52867     0.13211
  in kB      19.20087    21.24899    20.25273    14.82848    20.71343     5.17594
  external pressure =       20.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     20.24 kB
  Total+kin.    19.202      21.256      20.253      14.826      20.713       5.176

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+01 0.433E+00 0.103E+01   -.142E+01 -.406E+00 -.103E+01   -.861E+00 -.241E+00 -.621E+00   0.192E-04 0.108E-04 0.146E-04
   -.143E+01 -.433E+00 -.103E+01   0.142E+01 0.406E+00 0.103E+01   0.861E+00 0.241E+00 0.621E+00   -.191E-04 -.112E-04 -.148E-04
 -----------------------------------------------------------------------------------------------
   0.436E-05 -.598E-06 0.406E-05   0.444E-15 0.000E+00 -.888E-15   -.358E-05 0.106E-05 -.376E-05   0.135E-06 -.393E-06 -.163E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02955      2.73891      2.75526        -0.858057     -0.213879     -0.615019
      1.33768      1.36278      1.34643         0.858058      0.213879      0.615019
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20360868 eV

  energy  without entropy=      -10.20360867  energy(sigma->0) =      -10.20360867
 d Force =-0.6221794E-04[-0.632E-04,-0.613E-04]  d Energy =-0.6222183E-04 0.390E-08
 d Force =-0.8541850E-04[-0.869E-04,-0.839E-04]  d Ewald  =-0.8541856E-04 0.560E-10
 


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


    POTLOK:  cpu time      0.0679: real time      0.0678


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.203609  see above
  kinetic energy EKIN   =         0.000173
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203435 eV

  maximum distance moved by ions :      0.72E-04

      MLFF:  cpu time      0.0011: real time      0.0017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.0278: real time      0.0278
    FEWALD:  cpu time      0.0011: real time      0.0011
    ORTHCH:  cpu time      0.0245: real time      0.0245
     LOOP+:  cpu time      1.1626: real time      1.1632


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0610: real time      0.0609
     EDDAV:  cpu time      0.2500: real time      0.2499
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0239: real time      0.0239
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3461

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7288905E-03  (-0.1873548E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450616 magnetization 

 Broyden mixing:
  rms(total) = 0.32206E-04    rms(broyden)= 0.32206E-04
  rms(prec ) = 0.37122E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87359346
  -Hartree energ DENC   =       -15.98169944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96369769
  PAW double counting   =       864.38885889     -829.42937341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.22940639
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20433755 eV

  energy without entropy =      -10.20433755  energy(sigma->0) =      -10.20433755


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0607: real time      0.0606
     EDDAV:  cpu time      0.2479: real time      0.2477
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3153: real time      0.3151

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1522319E-07  (-0.1676581E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450616 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87359346
  -Hartree energ DENC   =       -15.98168043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96370019
  PAW double counting   =       864.37913201     -829.41964581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.22938916
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20433757 eV

  energy without entropy =      -10.20433756  energy(sigma->0) =      -10.20433756


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3214       2 -83.3214
 
 
 
 E-fermi :   6.2319     XC(G=0):  -9.2596     alpha+bet :-11.7304

 val. band max:        6.0512349376   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4194112385   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3681763009
 Fermi energy:         6.2319203577

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1177      2.00000
      2       5.3629      2.00000
      3       5.7666      2.00000
      4       6.0512      2.00000
      5       8.0369      0.00000
      6       8.1907      0.00000
      7       8.4513      0.00000
      8       8.8579      0.00000
      9      13.3755      0.00000
     10      13.3942      0.00000
     11      13.5879      0.00000
     12      16.6186      0.00000
     13      16.8086      0.00000
     14      17.0933      0.00000
     15      21.0026      0.00000
     16      28.3465      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7637      2.00000
      2       0.4145      2.00000
      3       4.5215      2.00000
      4       4.9615      2.00000
      5       7.3928      0.00000
      6       8.9238      0.00000
      7       9.4480      0.00000
      8      13.3994      0.00000
      9      13.5895      0.00000
     10      13.7311      0.00000
     11      14.6778      0.00000
     12      19.1533      0.00000
     13      20.1019      0.00000
     14      20.2069      0.00000
     15      22.2947      0.00000
     16      23.0990      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7998      2.00000
      2       0.5918      2.00000
      3       4.5125      2.00000
      4       4.8273      2.00000
      5       7.3214      0.00000
      6       8.9143      0.00000
      7       9.2792      0.00000
      8      13.4271      0.00000
      9      13.7087      0.00000
     10      13.8336      0.00000
     11      14.7701      0.00000
     12      19.0568      0.00000
     13      20.1512      0.00000
     14      20.2042      0.00000
     15      22.2694      0.00000
     16      23.3003      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7765      2.00000
      2       0.4762      2.00000
      3       4.4959      2.00000
      4       4.9402      2.00000
      5       7.3660      0.00000
      6       8.8990      0.00000
      7       9.4102      0.00000
      8      13.4198      0.00000
      9      13.6015      0.00000
     10      13.7870      0.00000
     11      14.7094      0.00000
     12      19.1189      0.00000
     13      20.1133      0.00000
     14      20.2116      0.00000
     15      22.2826      0.00000
     16      23.1666      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7263      2.00000
      2       0.2418      2.00000
      3       4.6906      2.00000
      4       4.9053      2.00000
      5       7.4843      0.00000
      6       9.1508      0.00000
      7       9.4039      0.00000
      8      13.4083      0.00000
      9      13.4749      0.00000
     10      13.5680      0.00000
     11      14.5936      0.00000
     12      19.2685      0.00000
     13      20.0918      0.00000
     14      20.1642      0.00000
     15      22.3458      0.00000
     16      22.9528      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2477      2.00000
      2       0.7147      2.00000
      3       3.2663      2.00000
      4       3.4131      2.00000
      5       6.4268      0.00000
      6       7.7010      0.00000
      7      12.8599      0.00000
      8      12.8842      0.00000
      9      15.3256      0.00000
     10      15.4928      0.00000
     11      18.6163      0.00000
     12      18.9681      0.00000
     13      19.1680      0.00000
     14      20.7056      0.00000
     15      21.6072      0.00000
     16      21.9478      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2490      2.00000
      2       0.7262      2.00000
      3       3.2257      2.00000
      4       3.4390      2.00000
      5       6.4194      0.00000
      6       7.7138      0.00000
      7      12.8683      0.00000
      8      12.8842      0.00000
      9      15.3180      0.00000
     10      15.4836      0.00000
     11      18.6420      0.00000
     12      18.9161      0.00000
     13      19.1995      0.00000
     14      20.7080      0.00000
     15      21.6601      0.00000
     16      21.9406      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2466      2.00000
      2       0.7040      2.00000
      3       3.3433      2.00000
      4       3.3499      2.00000
      5       6.4338      0.00000
      6       7.6890      0.00000
      7      12.8565      0.00000
      8      12.8796      0.00000
      9      15.3333      0.00000
     10      15.5008      0.00000
     11      18.5963      0.00000
     12      19.0346      0.00000
     13      19.1168      0.00000
     14      20.7033      0.00000
     15      21.5670      0.00000
     16      21.9489      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9941      2.00000
      2      -0.8718      2.00000
      3       1.4061      2.00000
      4       3.5540      2.00000
      5       7.1506      0.00000
      6      11.5780      0.00000
      7      12.1982      0.00000
      8      12.5280      0.00000
      9      13.0618      0.00000
     10      13.3353      0.00000
     11      19.7984      0.00000
     12      20.5350      0.00000
     13      21.1788      0.00000
     14      21.2668      0.00000
     15      22.2012      0.00000
     16      23.2113      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0236      2.00000
      2      -0.8145      2.00000
      3       1.4197      2.00000
      4       3.5093      2.00000
      5       7.1091      0.00000
      6      11.6338      0.00000
      7      12.2437      0.00000
      8      12.5162      0.00000
      9      13.0684      0.00000
     10      13.2851      0.00000
     11      19.7463      0.00000
     12      20.5794      0.00000
     13      21.1398      0.00000
     14      21.3061      0.00000
     15      22.2330      0.00000
     16      23.3262      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9383      2.00000
      2      -0.9728      2.00000
      3       1.3732      2.00000
      4       3.6386      2.00000
      5       7.2231      0.00000
      6      11.5027      0.00000
      7      12.1294      0.00000
      8      12.5399      0.00000
      9      13.0117      0.00000
     10      13.4358      0.00000
     11      19.9009      0.00000
     12      20.4465      0.00000
     13      21.1908      0.00000
     14      21.2768      0.00000
     15      22.1177      0.00000
     16      23.1399      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8449      2.00000
      2      -1.1371      2.00000
      3       1.3520      2.00000
      4       3.7244      2.00000
      5       7.3724      0.00000
      6      11.3320      0.00000
      7      11.9760      0.00000
      8      12.7412      0.00000
      9      12.9743      0.00000
     10      13.4322      0.00000
     11      20.0522      0.00000
     12      20.4170      0.00000
     13      21.1050      0.00000
     14      21.3476      0.00000
     15      22.0548      0.00000
     16      22.7758      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9050      2.00000
      2      -1.0385      2.00000
      3       1.3836      2.00000
      4       3.6518      2.00000
      5       7.2935      0.00000
      6      11.3950      0.00000
      7      12.0462      0.00000
      8      12.6840      0.00000
      9      13.0531      0.00000
     10      13.3664      0.00000
     11      19.9448      0.00000
     12      20.4890      0.00000
     13      21.1746      0.00000
     14      21.2338      0.00000
     15      22.1482      0.00000
     16      22.8415      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8107      2.00000
      2      -1.1920      2.00000
      3       1.3397      2.00000
      4       3.7560      2.00000
      5       7.4208      0.00000
      6      11.2912      0.00000
      7      11.9311      0.00000
      8      12.8076      0.00000
      9      12.9362      0.00000
     10      13.4360      0.00000
     11      20.1128      0.00000
     12      20.3905      0.00000
     13      21.0727      0.00000
     14      21.4022      0.00000
     15      22.0131      0.00000
     16      22.7057      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
 18.424  25.704   0.000   0.002   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.006
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.002   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.006   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.646  -2.120   0.032   0.086   0.119  -0.010  -0.027  -0.038
 -2.120   0.867  -0.016  -0.042  -0.058   0.005   0.013   0.018
  0.032  -0.016   2.988   0.129   0.091  -0.660  -0.041  -0.029
  0.086  -0.042   0.129   2.984   0.022  -0.041  -0.659  -0.007
  0.119  -0.058   0.091   0.022   2.979  -0.029  -0.007  -0.657
 -0.010   0.005  -0.660  -0.041  -0.029   0.156   0.012   0.008
 -0.027   0.013  -0.041  -0.659  -0.007   0.012   0.156   0.002
 -0.038   0.018  -0.029  -0.007  -0.657   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0271: real time      0.0271
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0818: real time      0.0817
    STRESS:  cpu time      0.1957: real time      0.1955
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0051: real time      0.0051
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.74931   -75.50241   -75.62198     3.20503     4.55126     0.72923
  Hartree     5.31980     5.33450     5.32739     0.36346     0.51637     0.08055
  E(xc)     -25.37863   -25.38199   -25.38036    -0.02756    -0.03900    -0.00704
  Local     -29.84838   -30.10325   -29.97990    -3.38317    -4.80680    -0.75596
  n-local    76.68151    76.75472    76.71925     0.66476     0.94145     0.16587
  augment   -11.30903   -11.31275   -11.31094    -0.02979    -0.04210    -0.00801
  Kinetic    57.48071    57.45943    57.46972    -0.41841    -0.59708    -0.07787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48950     0.54108     0.51601     0.37433     0.52409     0.12677
  in kB      19.17851    21.19946    20.21714    14.66622    20.53395     4.96682
  external pressure =       20.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     20.21 kB
  Total+kin.    19.190      21.214      20.225      14.679      20.545       4.977

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+01 0.418E+00 0.102E+01   -.141E+01 -.391E+00 -.101E+01   -.853E+00 -.232E+00 -.614E+00   -.225E-05 0.107E-05 0.233E-06
   -.141E+01 -.418E+00 -.102E+01   0.141E+01 0.391E+00 0.101E+01   0.853E+00 0.232E+00 0.614E+00   0.231E-05 -.124E-05 -.232E-06
 -----------------------------------------------------------------------------------------------
   -.511E-05 -.227E-05 0.150E-06   0.666E-15 0.000E+00 -.888E-15   0.500E-05 0.188E-05 -.707E-06   0.609E-07 -.169E-06 0.112E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02933      2.73866      2.75507        -0.850707     -0.205208     -0.608349
      1.33790      1.36303      1.34662         0.850707      0.205208      0.608349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20433757 eV

  energy  without entropy=      -10.20433756  energy(sigma->0) =      -10.20433756
 d Force = 0.7289206E-03[ 0.724E-03, 0.734E-03]  d Energy = 0.7288909E-03 0.298E-07
 d Force = 0.1236618E-02[ 0.123E-02, 0.125E-02]  d Ewald  = 0.1236614E-02 0.365E-08
 


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


    POTLOK:  cpu time      0.0677: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.204338  see above
  kinetic energy EKIN   =         0.000900
  kin. lattice  EKIN_LAT=         0.000000  (temperature    6.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203437 eV

  maximum distance moved by ions :      0.14E-03

      MLFF:  cpu time      0.0011: real time      0.0016
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-1.001
    WAVPRE:  cpu time      0.0280: real time      0.0279
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0241: real time      0.0241
     LOOP+:  cpu time      1.1703: real time      1.1706


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0610: real time      0.0609
     EDDAV:  cpu time      0.2335: real time      0.2333
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0237: real time      0.0238
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3296

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1486606E-02  (-0.6350732E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450538 magnetization 

 Broyden mixing:
  rms(total) = 0.24304E-04    rms(broyden)= 0.24304E-04
  rms(prec ) = 0.39339E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87609446
  -Hartree energ DENC   =       -15.98145000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96369621
  PAW double counting   =       864.29556828     -829.33602750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23011457
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20582416 eV

  energy without entropy =      -10.20582416  energy(sigma->0) =      -10.20582416


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0608: real time      0.0607
     EDDAV:  cpu time      0.2606: real time      0.2604
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3277

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1920178E-07  (-0.1680095E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450538 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87609446
  -Hartree energ DENC   =       -15.98145022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96369502
  PAW double counting   =       864.30198629     -829.34244595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23011402
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20582418 eV

  energy without entropy =      -10.20582417  energy(sigma->0) =      -10.20582418


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3211       2 -83.3211
 
 
 
 E-fermi :   6.2298     XC(G=0):  -9.2595     alpha+bet :-11.7304

 val. band max:        6.0462075156   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4203080299   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3741005143
 Fermi energy:         6.2298420120

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1174      2.00000
      2       5.3705      2.00000
      3       5.7635      2.00000
      4       6.0462      2.00000
      5       8.0401      0.00000
      6       8.1932      0.00000
      7       8.4465      0.00000
      8       8.8582      0.00000
      9      13.3755      0.00000
     10      13.3936      0.00000
     11      13.5885      0.00000
     12      16.6222      0.00000
     13      16.8110      0.00000
     14      17.0880      0.00000
     15      21.0030      0.00000
     16      28.3517      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7632      2.00000
      2       0.4140      2.00000
      3       4.5257      2.00000
      4       4.9574      2.00000
      5       7.3937      0.00000
      6       8.9295      0.00000
      7       9.4432      0.00000
      8      13.4024      0.00000
      9      13.5884      0.00000
     10      13.7286      0.00000
     11      14.6779      0.00000
     12      19.1541      0.00000
     13      20.1025      0.00000
     14      20.2058      0.00000
     15      22.2951      0.00000
     16      23.0996      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7991      2.00000
      2       0.5899      2.00000
      3       4.5173      2.00000
      4       4.8239      2.00000
      5       7.3226      0.00000
      6       8.9203      0.00000
      7       9.2755      0.00000
      8      13.4288      0.00000
      9      13.7081      0.00000
     10      13.8301      0.00000
     11      14.7695      0.00000
     12      19.0582      0.00000
     13      20.1514      0.00000
     14      20.2033      0.00000
     15      22.2698      0.00000
     16      23.2993      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7758      2.00000
      2       0.4748      2.00000
      3       4.5004      2.00000
      4       4.9365      2.00000
      5       7.3671      0.00000
      6       8.9047      0.00000
      7       9.4062      0.00000
      8      13.4220      0.00000
      9      13.6006      0.00000
     10      13.7838      0.00000
     11      14.7090      0.00000
     12      19.1201      0.00000
     13      20.1136      0.00000
     14      20.2106      0.00000
     15      22.2831      0.00000
     16      23.1662      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7269      2.00000
      2       0.2463      2.00000
      3       4.6899      2.00000
      4       4.9032      2.00000
      5       7.4823      0.00000
      6       9.1495      0.00000
      7       9.4008      0.00000
      8      13.4122      0.00000
      9      13.4770      0.00000
     10      13.5694      0.00000
     11      14.5961      0.00000
     12      19.2657      0.00000
     13      20.0928      0.00000
     14      20.1643      0.00000
     15      22.3445      0.00000
     16      22.9577      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2474      2.00000
      2       0.7151      2.00000
      3       3.2673      2.00000
      4       3.4117      2.00000
      5       6.4275      0.00000
      6       7.7010      0.00000
      7      12.8605      0.00000
      8      12.8839      0.00000
      9      15.3260      0.00000
     10      15.4928      0.00000
     11      18.6175      0.00000
     12      18.9695      0.00000
     13      19.1651      0.00000
     14      20.7061      0.00000
     15      21.6105      0.00000
     16      21.9473      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2486      2.00000
      2       0.7263      2.00000
      3       3.2274      2.00000
      4       3.4373      2.00000
      5       6.4203      0.00000
      6       7.7134      0.00000
      7      12.8685      0.00000
      8      12.8840      0.00000
      9      15.3187      0.00000
     10      15.4839      0.00000
     11      18.6425      0.00000
     12      18.9183      0.00000
     13      19.1965      0.00000
     14      20.7084      0.00000
     15      21.6624      0.00000
     16      21.9402      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2462      2.00000
      2       0.7048      2.00000
      3       3.3433      2.00000
      4       3.3490      2.00000
      5       6.4342      0.00000
      6       7.6894      0.00000
      7      12.8572      0.00000
      8      12.8795      0.00000
      9      15.3335      0.00000
     10      15.5006      0.00000
     11      18.5980      0.00000
     12      19.0357      0.00000
     13      19.1138      0.00000
     14      20.7038      0.00000
     15      21.5711      0.00000
     16      21.9484      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9922      2.00000
      2      -0.8744      2.00000
      3       1.4057      2.00000
      4       3.5553      2.00000
      5       7.1533      0.00000
      6      11.5761      0.00000
      7      12.1960      0.00000
      8      12.5322      0.00000
      9      13.0607      0.00000
     10      13.3339      0.00000
     11      19.8015      0.00000
     12      20.5357      0.00000
     13      21.1796      0.00000
     14      21.2652      0.00000
     15      22.1999      0.00000
     16      23.2091      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0213      2.00000
      2      -0.8178      2.00000
      3       1.4191      2.00000
      4       3.5114      2.00000
      5       7.1122      0.00000
      6      11.6312      0.00000
      7      12.2409      0.00000
      8      12.5200      0.00000
      9      13.0674      0.00000
     10      13.2849      0.00000
     11      19.7499      0.00000
     12      20.5792      0.00000
     13      21.1411      0.00000
     14      21.3038      0.00000
     15      22.2311      0.00000
     16      23.3234      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9365      2.00000
      2      -0.9749      2.00000
      3       1.3732      2.00000
      4       3.6391      2.00000
      5       7.2257      0.00000
      6      11.5009      0.00000
      7      12.1271      0.00000
      8      12.5451      0.00000
      9      13.0109      0.00000
     10      13.4331      0.00000
     11      19.9036      0.00000
     12      20.4479      0.00000
     13      21.1898      0.00000
     14      21.2771      0.00000
     15      22.1169      0.00000
     16      23.1354      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8458      2.00000
      2      -1.1345      2.00000
      3       1.3524      2.00000
      4       3.7227      2.00000
      5       7.3704      0.00000
      6      11.3357      0.00000
      7      11.9785      0.00000
      8      12.7399      0.00000
      9      12.9741      0.00000
     10      13.4303      0.00000
     11      20.0509      0.00000
     12      20.4181      0.00000
     13      21.1062      0.00000
     14      21.3469      0.00000
     15      22.0551      0.00000
     16      22.7828      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9056      2.00000
      2      -1.0362      2.00000
      3       1.3837      2.00000
      4       3.6505      2.00000
      5       7.2918      0.00000
      6      11.3989      0.00000
      7      12.0487      0.00000
      8      12.6830      0.00000
      9      13.0516      0.00000
     10      13.3648      0.00000
     11      19.9439      0.00000
     12      20.4900      0.00000
     13      21.1754      0.00000
     14      21.2341      0.00000
     15      22.1477      0.00000
     16      22.8498      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8121      2.00000
      2      -1.1887      2.00000
      3       1.3403      2.00000
      4       3.7540      2.00000
      5       7.4182      0.00000
      6      11.2951      0.00000
      7      11.9341      0.00000
      8      12.8053      0.00000
      9      12.9368      0.00000
     10      13.4342      0.00000
     11      20.1107      0.00000
     12      20.3919      0.00000
     13      21.0744      0.00000
     14      21.4005      0.00000
     15      22.0141      0.00000
     16      22.7131      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
 18.424  25.704   0.000   0.002   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.002   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.646  -2.120   0.030   0.084   0.117  -0.010  -0.027  -0.037
 -2.120   0.867  -0.015  -0.041  -0.057   0.005   0.013   0.018
  0.030  -0.015   2.988   0.127   0.089  -0.660  -0.040  -0.028
  0.084  -0.041   0.127   2.984   0.021  -0.040  -0.659  -0.006
  0.117  -0.057   0.089   0.021   2.979  -0.028  -0.006  -0.658
 -0.010   0.005  -0.660  -0.040  -0.028   0.156   0.012   0.008
 -0.027   0.013  -0.040  -0.659  -0.006   0.012   0.156   0.002
 -0.037   0.018  -0.028  -0.006  -0.658   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0268: real time      0.0268
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0815: real time      0.0814
    STRESS:  cpu time      0.1938: real time      0.1936
    FORCOR:  cpu time      0.0056: real time      0.0056
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.74608   -75.50730   -75.62282     3.14175     4.46977     0.67668
  Hartree     5.31995     5.33418     5.32730     0.35632     0.50715     0.07466
  E(xc)     -25.37859   -25.38184   -25.38027    -0.02700    -0.03829    -0.00656
  Local     -29.85130   -30.09780   -29.97861    -3.31669    -4.72102    -0.70101
  n-local    76.68108    76.75187    76.71760     0.65141     0.92444     0.15446
  augment   -11.30893   -11.31252   -11.31078    -0.02918    -0.04133    -0.00748
  Kinetic    57.47953    57.45895    57.46889    -0.41042    -0.58659    -0.07162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48848     0.53836     0.51414     0.36619     0.51414     0.11913
  in kB      19.13871    21.09285    20.14410    14.34732    20.14388     4.66740
  external pressure =       20.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     20.17 kB
  Total+kin.    19.200      21.116      20.181      14.385      20.173       4.715

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+01 0.394E+00 0.997E+00   -.138E+01 -.368E+00 -.992E+00   -.837E+00 -.219E+00 -.600E+00   -.804E-05 -.827E-06 -.776E-05
   -.139E+01 -.394E+00 -.997E+00   0.138E+01 0.368E+00 0.992E+00   0.837E+00 0.219E+00 0.600E+00   0.769E-05 0.112E-05 0.775E-05
 -----------------------------------------------------------------------------------------------
   -.822E-05 0.179E-05 -.430E-05   0.666E-15 0.000E+00 -.555E-15   0.691E-05 -.253E-05 0.401E-05   -.352E-06 0.290E-06 -.168E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02881      2.73834      2.75467        -0.834701     -0.192829     -0.595219
      1.33843      1.36335      1.34702         0.834699      0.192829      0.595219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20582418 eV

  energy  without entropy=      -10.20582417  energy(sigma->0) =      -10.20582418
 d Force = 0.1486706E-02[ 0.147E-02, 0.150E-02]  d Energy = 0.1486610E-02 0.954E-07
 d Force = 0.2501019E-02[ 0.247E-02, 0.253E-02]  d Ewald  = 0.2500997E-02 0.221E-07
 


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


    POTLOK:  cpu time      0.0676: real time      0.0676


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.205824  see above
  kinetic energy EKIN   =         0.002383
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203441 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0011: real time      0.0017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.008
    WAVPRE:  cpu time      0.0279: real time      0.0279
    FEWALD:  cpu time      0.0012: real time      0.0011
    ORTHCH:  cpu time      0.0241: real time      0.0240
     LOOP+:  cpu time      1.1633: real time      1.1637


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.2474: real time      0.2471
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0239: real time      0.0239
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3432

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2179057E-02  (-0.1355754E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450429 magnetization 

 Broyden mixing:
  rms(total) = 0.26850E-04    rms(broyden)= 0.26850E-04
  rms(prec ) = 0.35976E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87974844
  -Hartree energ DENC   =       -15.98109766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96368987
  PAW double counting   =       864.17925214     -829.21963233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23115178
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20800322 eV

  energy without entropy =      -10.20800321  energy(sigma->0) =      -10.20800321


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0607: real time      0.0607
     EDDAV:  cpu time      0.2567: real time      0.2565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.3241: real time      0.3239

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2384690E-07  (-0.2209287E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4450429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.87974844
  -Hartree energ DENC   =       -15.98108681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96368963
  PAW double counting   =       864.19064840     -829.23102921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.23114128
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20800324 eV

  energy without entropy =      -10.20800324  energy(sigma->0) =      -10.20800324


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3208       2 -83.3208
 
 
 
 E-fermi :   6.2266     XC(G=0):  -9.2595     alpha+bet :-11.7304

 val. band max:        6.0380342651   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4216421934   @ k =   0.0000   0.3333   0.3333
 fundamental gap:      0.3836079283
 Fermi energy:         6.2265761588

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1171      2.00000
      2       5.3818      2.00000
      3       5.7596      2.00000
      4       6.0380      2.00000
      5       8.0453      0.00000
      6       8.1965      0.00000
      7       8.4396      0.00000
      8       8.8585      0.00000
      9      13.3756      0.00000
     10      13.3927      0.00000
     11      13.5894      0.00000
     12      16.6280      0.00000
     13      16.8140      0.00000
     14      17.0801      0.00000
     15      21.0036      0.00000
     16      28.3568      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7626      2.00000
      2       0.4136      2.00000
      3       4.5319      2.00000
      4       4.9510      2.00000
      5       7.3947      0.00000
      6       8.9378      0.00000
      7       9.4358      0.00000
      8      13.4068      0.00000
      9      13.5872      0.00000
     10      13.7250      0.00000
     11      14.6783      0.00000
     12      19.1551      0.00000
     13      20.1035      0.00000
     14      20.2042      0.00000
     15      22.2957      0.00000
     16      23.1010      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.7979      2.00000
      2       0.5865      2.00000
      3       4.5243      2.00000
      4       4.8194      2.00000
      5       7.3245      0.00000
      6       8.9290      0.00000
      7       9.2706      0.00000
      8      13.4312      0.00000
      9      13.7069      0.00000
     10      13.8247      0.00000
     11      14.7683      0.00000
     12      19.0605      0.00000
     13      20.1515      0.00000
     14      20.2020      0.00000
     15      22.2705      0.00000
     16      23.2972      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.7749      2.00000
      2       0.4730      2.00000
      3       4.5071      2.00000
      4       4.9308      2.00000
      5       7.3687      0.00000
      6       8.9132      0.00000
      7       9.4001      0.00000
      8      13.4254      0.00000
      9      13.5997      0.00000
     10      13.7790      0.00000
     11      14.7086      0.00000
     12      19.1217      0.00000
     13      20.1143      0.00000
     14      20.2090      0.00000
     15      22.2839      0.00000
     16      23.1658      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.7278      2.00000
      2       0.2527      2.00000
      3       4.6893      2.00000
      4       4.8996      2.00000
      5       7.4793      0.00000
      6       9.1482      0.00000
      7       9.3956      0.00000
      8      13.4183      0.00000
      9      13.4800      0.00000
     10      13.5710      0.00000
     11      14.5996      0.00000
     12      19.2618      0.00000
     13      20.0945      0.00000
     14      20.1642      0.00000
     15      22.3426      0.00000
     16      22.9650      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2468      2.00000
      2       0.7158      2.00000
      3       3.2689      2.00000
      4       3.4095      2.00000
      5       6.4284      0.00000
      6       7.7009      0.00000
      7      12.8613      0.00000
      8      12.8835      0.00000
      9      15.3266      0.00000
     10      15.4928      0.00000
     11      18.6194      0.00000
     12      18.9714      0.00000
     13      19.1609      0.00000
     14      20.7068      0.00000
     15      21.6154      0.00000
     16      21.9466      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1      -4.2480      2.00000
      2       0.7264      2.00000
      3       3.2302      2.00000
      4       3.4346      2.00000
      5       6.4216      0.00000
      6       7.7127      0.00000
      7      12.8689      0.00000
      8      12.8836      0.00000
      9      15.3196      0.00000
     10      15.4844      0.00000
     11      18.6432      0.00000
     12      18.9215      0.00000
     13      19.1918      0.00000
     14      20.7090      0.00000
     15      21.6657      0.00000
     16      21.9397      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -4.2458      2.00000
      2       0.7060      2.00000
      3       3.3430      2.00000
      4       3.3479      2.00000
      5       6.4348      0.00000
      6       7.6900      0.00000
      7      12.8583      0.00000
      8      12.8792      0.00000
      9      15.3337      0.00000
     10      15.5002      0.00000
     11      18.6007      0.00000
     12      19.0370      0.00000
     13      19.1096      0.00000
     14      20.7047      0.00000
     15      21.5774      0.00000
     16      21.9476      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -2.9893      2.00000
      2      -0.8782      2.00000
      3       1.4052      2.00000
      4       3.5573      2.00000
      5       7.1573      0.00000
      6      11.5734      0.00000
      7      12.1928      0.00000
      8      12.5384      0.00000
      9      13.0589      0.00000
     10      13.3320      0.00000
     11      19.8061      0.00000
     12      20.5365      0.00000
     13      21.1809      0.00000
     14      21.2626      0.00000
     15      22.1976      0.00000
     16      23.2064      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1      -3.0178      2.00000
      2      -0.8230      2.00000
      3       1.4181      2.00000
      4       3.5147      2.00000
      5       7.1170      0.00000
      6      11.6271      0.00000
      7      12.2366      0.00000
      8      12.5257      0.00000
      9      13.0657      0.00000
     10      13.2849      0.00000
     11      19.7557      0.00000
     12      20.5786      0.00000
     13      21.1434      0.00000
     14      21.3002      0.00000
     15      22.2281      0.00000
     16      23.3195      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -2.9342      2.00000
      2      -0.9775      2.00000
      3       1.3733      2.00000
      4       3.6396      2.00000
      5       7.2292      0.00000
      6      11.4987      0.00000
      7      12.1242      0.00000
      8      12.5527      0.00000
      9      13.0098      0.00000
     10      13.4289      0.00000
     11      19.9070      0.00000
     12      20.4505      0.00000
     13      21.1885      0.00000
     14      21.2772      0.00000
     15      22.1162      0.00000
     16      23.1297      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8472      2.00000
      2      -1.1305      2.00000
      3       1.3530      2.00000
      4       3.7202      2.00000
      5       7.3675      0.00000
      6      11.3411      0.00000
      7      11.9823      0.00000
      8      12.7383      0.00000
      9      12.9738      0.00000
     10      13.4271      0.00000
     11      20.0488      0.00000
     12      20.4200      0.00000
     13      21.1081      0.00000
     14      21.3457      0.00000
     15      22.0559      0.00000
     16      22.7930      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.9062      2.00000
      2      -1.0332      2.00000
      3       1.3837      2.00000
      4       3.6489      2.00000
      5       7.2898      0.00000
      6      11.4043      0.00000
      7      12.0520      0.00000
      8      12.6820      0.00000
      9      13.0492      0.00000
     10      13.3627      0.00000
     11      19.9430      0.00000
     12      20.4911      0.00000
     13      21.1763      0.00000
     14      21.2351      0.00000
     15      22.1465      0.00000
     16      22.8614      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1      -2.8144      2.00000
      2      -1.1834      2.00000
      3       1.3413      2.00000
      4       3.7509      2.00000
      5       7.4141      0.00000
      6      11.3011      0.00000
      7      11.9388      0.00000
      8      12.8018      0.00000
      9      12.9379      0.00000
     10      13.4312      0.00000
     11      20.1073      0.00000
     12      20.3943      0.00000
     13      21.0770      0.00000
     14      21.3976      0.00000
     15      22.0160      0.00000
     16      22.7241      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
 18.423  25.704   0.000   0.001   0.002   0.001   0.003   0.004
 25.704  35.866   0.001   0.002   0.003   0.001   0.004   0.005
  0.000   0.001   4.180   0.000   0.000   7.789   0.001   0.000
  0.001   0.002   0.000   4.180   0.000   0.001   7.789   0.000
  0.002   0.003   0.000   0.000   4.180   0.000   0.000   7.789
  0.001   0.001   7.789   0.001   0.000  14.525   0.001   0.001
  0.003   0.004   0.001   7.789   0.000   0.001  14.525   0.000
  0.004   0.005   0.000   0.000   7.789   0.001   0.000  14.525
 total augmentation occupancy for first ion, spin component:            1
  5.645  -2.119   0.028   0.081   0.113  -0.009  -0.026  -0.036
 -2.119   0.866  -0.014  -0.039  -0.055   0.004   0.012   0.017
  0.028  -0.014   2.988   0.123   0.086  -0.660  -0.039  -0.027
  0.081  -0.039   0.123   2.984   0.019  -0.039  -0.659  -0.006
  0.113  -0.055   0.086   0.019   2.979  -0.027  -0.006  -0.658
 -0.009   0.004  -0.660  -0.039  -0.027   0.156   0.011   0.008
 -0.026   0.012  -0.039  -0.659  -0.006   0.011   0.156   0.002
 -0.036   0.017  -0.027  -0.006  -0.658   0.008   0.002   0.155


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 
    CHARGE:  cpu time      0.0273: real time      0.0273
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0818: real time      0.0817
    STRESS:  cpu time      0.1948: real time      0.1947
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0050: real time      0.0050
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.74098   -75.51480   -75.62407     3.04656     4.34373     0.61244
  Hartree     5.32022     5.33369     5.32719     0.34556     0.49288     0.06749
  E(xc)     -25.37853   -25.38161   -25.38012    -0.02617    -0.03720    -0.00596
  Local     -29.85599   -30.08948   -29.97674    -3.21652    -4.58818    -0.63395
  n-local    76.68059    76.74764    76.71524     0.63136     0.89812     0.14033
  augment   -11.30881   -11.31221   -11.31056    -0.02828    -0.04015    -0.00682
  Kinetic    57.47780    57.45831    57.46771    -0.39830    -0.57028    -0.06417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48712     0.53436     0.51146     0.35420     0.49892     0.10936
  in kB      19.08551    20.93616    20.03904    13.87754    19.54783     4.28476
  external pressure =       20.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     20.11 kB
  Total+kin.    19.234      20.970      20.122      13.949      19.601       4.396

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+01 0.364E+00 0.963E+00   -.134E+01 -.339E+00 -.959E+00   -.812E+00 -.201E+00 -.580E+00   -.238E-05 -.278E-06 0.586E-05
   -.134E+01 -.364E+00 -.963E+00   0.134E+01 0.339E+00 0.959E+00   0.812E+00 0.201E+00 0.580E+00   0.222E-05 0.989E-06 -.642E-05
 -----------------------------------------------------------------------------------------------
   -.260E-05 0.354E-05 -.169E-05   0.222E-15 0.000E+00 -.555E-15   0.263E-05 -.358E-05 0.280E-05   -.161E-06 0.711E-06 -.565E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02800      2.73795      2.75407        -0.810237     -0.177004     -0.575844
      1.33923      1.36374      1.34763         0.810237      0.177005      0.575844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.20800324 eV

  energy  without entropy=      -10.20800324  energy(sigma->0) =      -10.20800324
 d Force = 0.2179244E-02[ 0.214E-02, 0.222E-02]  d Energy = 0.2179062E-02 0.182E-06
 d Force = 0.3654044E-02[ 0.359E-02, 0.372E-02]  d Ewald  = 0.3653982E-02 0.621E-07
 


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


    POTLOK:  cpu time      0.0677: real time      0.0677


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


           RANDOM_SEED =         770380573                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.208003  see above
  kinetic energy EKIN   =         0.004556
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.203447 eV

  maximum distance moved by ions :      0.30E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   128.300
 mean temperature <T/S>/<1/S>  :   128.300

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.019
    WAVPRE:  cpu time      0.0374: real time      0.0388
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0244: real time      0.0244
    POTLOK:  cpu time      0.0682: real time      0.0681
    EDDIAG:  cpu time      0.0376: real time      0.0376
     LOOP+:  cpu time      1.2900: real time      1.2911
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.718   0.972   0.000   1.690
    2        0.718   0.972   0.000   1.690
--------------------------------------------------
tot          1.436   1.944   0.000   3.380
 

 total amount of memory used by VASP MPI-rank0    63983. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1153. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      13536. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       35.612
                            User time (sec):       34.460
                          System time (sec):        1.152
                         Elapsed time (sec):       35.773
  
                   Maximum memory used (kb):     1549852.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       343215
                          Major page faults:            0
                 Voluntary context switches:         2318
