 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  22:15:29
 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 = H2 constrained BlueMoon
   ENCUT = 520
   EDIFF = 1e-6
   PREC = Accurate
   ALGO = Normal
   NELM = 100
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISPIN = 1
   NBANDS = 16
   ISMEAR = 0
   SIGMA = .01
   IBRION = 0
   NSW = 200
   POTIM = .5
   ISIF = 2
   MDALGO = 2
   SMASS = 0
   TEBEG = 300
   TEEND = 300
   RANDOM_SEED = 789202 0 0
   LBLUEOUT = .TRUE.
   SHAKETOL = 1e-8
   SHAKEMAXITER = 1000
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 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 =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: H2 constrained radial coordinate
  positions in cartesian coordinates
  No initial velocities read in



  MD-specific parameters
                MDALGO =   2
                 CNEXP =     9.000   14.000
 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  0.500  0.500  0.458-   2 0.85
   2  0.500  0.500  0.542-   1 0.85
 

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 :    1000.0000

  direct lattice vectors                    reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.457500000
     0.500000000  0.500000000  0.542500000

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

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

 
 
 KPOINTS: H2 Gamma                                

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.100000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.100000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.100000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = 512000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2688
   dimension x,y,z NGX =    80 NGY =   80 NGZ =   80
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=  160
   support grid    NGXF=   160 NGYF=  160 NGZF=  160
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  H2 constrained BlueMoon                 
 POSCAR =  H2 constrained radial coordinate        

 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  =  520.0 eV  38.22 Ry    6.18 a.u.  18.59 18.59 18.59*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    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  = 0.5000    time-step for ionic-motion
   TEIN   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =   0.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.31E+15 period in steps = 0.40E+02 mass=   0.116E-30a.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 =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus
   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.               =     500.00      3374.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.206261  0.389778  0.578844  0.042544
  Thomas-Fermi vector in A             =   0.968418
 
 Write flags
   LH5          =      F    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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 molecular dynamics for ions
   using nose mass (canonical 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            15
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.45750000
   0.50000000  0.50000000  0.54250000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.57500000
   5.00000000  5.00000000  5.42500000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   26961

 maximum and minimum number of plane-waves per node :     26961    26961

 maximum number of plane-waves:     26961
 maximum index in each direction: 
   IXMAX=   18   IYMAX=   18   IZMAX=   18
   IXMIN=  -18   IYMIN=  -18   IZMIN=  -18


 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   398775. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       6904. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 37
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  50653 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       2.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          2429 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.177
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0011: real time      0.0011


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




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


    POTLOK:  cpu time      0.0975: real time      0.0975
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.2904: real time      0.2904
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4366: real time      0.4367

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1305422E+01  (-0.5107298E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -20.04494477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.28442188
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.69164013
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.30542158 eV

  energy without entropy =        1.30542158  energy(sigma->0) =        1.30542158


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




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


     EDDAV:  cpu time      0.0307: real time      0.0309
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0308: real time      0.0309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7927026E+01  (-0.7895083E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -20.04494477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.28442188
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.61866658
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.62160487 eV

  energy without entropy =       -6.62160487  energy(sigma->0) =       -6.62160487


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




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


     EDDAV:  cpu time      0.0395: real time      0.0396
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0395: real time      0.0396

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5042412E+00  (-0.5042083E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -20.04494477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.28442188
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.12290781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.12584610 eV

  energy without entropy =       -7.12584610  energy(sigma->0) =       -7.12584610


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




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


     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0261: real time      0.0261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3876677E-03  (-0.3876674E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -20.04494477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.28442188
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.12329548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.12623377 eV

  energy without entropy =       -7.12623377  energy(sigma->0) =       -7.12623377


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




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


     EDDAV:  cpu time      0.0349: real time      0.0349
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.1624: real time      0.1624
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.2954: real time      0.2954

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1651077E-05  (-0.1651076E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0410925 magnetization 

 Broyden mixing:
  rms(total) = 0.36845E+00    rms(broyden)= 0.36842E+00
  rms(prec ) = 0.48171E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -20.04494477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.28442188
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.12329713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.12623542 eV

  energy without entropy =       -7.12623542  energy(sigma->0) =       -7.12623542


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




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


    POTLOK:  cpu time      0.0666: real time      0.0666
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3521: real time      0.3522

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3170453E+00  (-0.1573718E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0396983 magnetization 

 Broyden mixing:
  rms(total) = 0.20346E+00    rms(broyden)= 0.20345E+00
  rms(prec ) = 0.27120E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2072
  2.2072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -22.10088987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.57761658
  PAW double counting   =         8.98465979       -9.01233888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.03357786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.80919008 eV

  energy without entropy =       -6.80919008  energy(sigma->0) =       -6.80919008


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




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


    POTLOK:  cpu time      0.0494: real time      0.0495
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3313: real time      0.3314

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1817264E+00  (-0.3842452E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0375015 magnetization 

 Broyden mixing:
  rms(total) = 0.24661E-01    rms(broyden)= 0.24648E-01
  rms(prec ) = 0.35472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5683
  2.5683  2.5683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.28745982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.04094036
  PAW double counting   =        17.86173615      -17.90476164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.11325893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.62746371 eV

  energy without entropy =       -6.62746371  energy(sigma->0) =       -6.62746371


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2324897E-02  (-0.4222413E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0375745 magnetization 

 Broyden mixing:
  rms(total) = 0.18761E-01    rms(broyden)= 0.18760E-01
  rms(prec ) = 0.26843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0386
  0.9348  2.8764  2.3045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.24749176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.02338563
  PAW double counting   =        16.84590878      -16.88433315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14259826
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.62978861 eV

  energy without entropy =       -6.62978861  energy(sigma->0) =       -6.62978861


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2906149E-02  (-0.3599383E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373767 magnetization 

 Broyden mixing:
  rms(total) = 0.32602E-02    rms(broyden)= 0.32586E-02
  rms(prec ) = 0.78151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6233
  0.9766  4.0726  3.1579  2.2861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.61874288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07380960
  PAW double counting   =        17.76203980      -17.80171782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.81761132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.62688246 eV

  energy without entropy =       -6.62688246  energy(sigma->0) =       -6.62688246


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0998: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3297

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2502649E-02  (-0.8503516E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373334 magnetization 

 Broyden mixing:
  rms(total) = 0.25030E-02    rms(broyden)= 0.25027E-02
  rms(prec ) = 0.36373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2433
  4.3769  2.7164  2.3209  0.9010  0.9010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.73722058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.08223611
  PAW double counting   =        17.67706731      -17.71737002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.70943809
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.62938511 eV

  energy without entropy =       -6.62938511  energy(sigma->0) =       -6.62938511


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0491: real time      0.0491
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.1004: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3339

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2561514E-03  (-0.8679327E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373216 magnetization 

 Broyden mixing:
  rms(total) = 0.14205E-02    rms(broyden)= 0.14204E-02
  rms(prec ) = 0.27625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7528
  5.6649  3.8212  2.8197  2.2276  0.9915  0.9915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.74579426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.08293313
  PAW double counting   =        17.69700984      -17.73710750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.70202264
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.62964126 eV

  energy without entropy =       -6.62964126  energy(sigma->0) =       -6.62964126


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




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


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.1010: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1708077E-02  (-0.4311003E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373319 magnetization 

 Broyden mixing:
  rms(total) = 0.85471E-03    rms(broyden)= 0.85471E-03
  rms(prec ) = 0.11819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5734
  5.5057  3.9011  1.0274  0.9826  2.2089  2.1940  2.1940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.71766219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07691629
  PAW double counting   =        17.66421827      -17.70400235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.72615952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63134934 eV

  energy without entropy =       -6.63134934  energy(sigma->0) =       -6.63134934


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0352: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.1023: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      0.3406: real time      0.3409

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1790438E-03  (-0.9534736E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.96824E-03    rms(broyden)= 0.96824E-03
  rms(prec ) = 0.11393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8128
  7.0872  4.4363  3.1089  2.7474  2.2117  1.0038  1.0038  0.9033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.72639008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07788236
  PAW double counting   =        17.66889872      -17.70894447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71831507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63152838 eV

  energy without entropy =       -6.63152838  energy(sigma->0) =       -6.63152838


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




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


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0352: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      0.3406: real time      0.3407

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8646743E-04  (-0.7699110E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Broyden mixing:
  rms(total) = 0.21220E-03    rms(broyden)= 0.21220E-03
  rms(prec ) = 0.27472E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0344
  8.1554  4.8836  3.8970  2.5799  2.5799  2.1929  1.0330  0.9940  0.9940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.72751135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07784601
  PAW double counting   =        17.66775708      -17.70769852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71734823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63161485 eV

  energy without entropy =       -6.63161485  energy(sigma->0) =       -6.63161485


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




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


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      0.3329: real time      0.3329

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2581805E-04  (-0.1197074E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.98257E-04    rms(broyden)= 0.98257E-04
  rms(prec ) = 0.11670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9280
  8.4384  5.2040  3.8292  3.0488  2.4315  2.1818  0.9831  0.9831  1.0287  1.1508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.72755489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07775190
  PAW double counting   =        17.66867223      -17.70859600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71725407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164067 eV

  energy without entropy =       -6.63164067  energy(sigma->0) =       -6.63164067


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1011: real time      0.1011
    MIXING:  cpu time      0.1041: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3507252E-05  (-0.1564367E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.32385E-04    rms(broyden)= 0.32384E-04
  rms(prec ) = 0.43302E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0092
  8.6509  5.3481  4.1360  3.3825  2.8420  2.5075  2.1946  1.0388  1.0067  0.9970
  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.72641185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07758563
  PAW double counting   =        17.66804349      -17.70794843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71825318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164417 eV

  energy without entropy =       -6.63164417  energy(sigma->0) =       -6.63164417


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




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


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1027
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      0.3323: real time      0.3324

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1523558E-05  (-0.5245745E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.14611E-04    rms(broyden)= 0.14611E-04
  rms(prec ) = 0.19189E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8583
  8.6503  5.3650  4.2895  3.3730  2.9274  2.4257  2.1735  1.1248  1.0205  0.9731
  0.9881  0.9881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.72700731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767469
  PAW double counting   =        17.66907941      -17.70899023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774242
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164570 eV

  energy without entropy =       -6.63164570  energy(sigma->0) =       -6.63164570


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1289: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1092236E-06  (-0.2403517E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165373
  -Hartree energ DENC   =       -25.72679453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764403
  PAW double counting   =        17.66841123      -17.70832037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164581 eV

  energy without entropy =       -6.63164581  energy(sigma->0) =       -6.63164581


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4020     alpha+bet : -0.0552

 val. band max:       -9.8589631633   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757114794   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6832516839
 Fermi energy:        -9.7836556693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1757      0.00000
      3       0.0141      0.00000
      4       0.9093      0.00000
      5       0.9093      0.00000
      6       1.3349      0.00000
      7       1.3675      0.00000
      8       1.3904      0.00000
      9       1.7976      0.00000
     10       2.2536      0.00000
     11       2.2536      0.00000
     12       2.6810      0.00000
     13       2.6810      0.00000
     14       2.7198      0.00000
     15       2.8402      0.00000
     16       2.8691      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
 -2.340  -4.032  -0.000  -0.006  -0.000
 -4.032  -6.861  -0.000  -0.013  -0.000
 -0.000  -0.000  -0.343   0.000   0.000
 -0.006  -0.013   0.000  -0.329   0.000
 -0.000  -0.000   0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390   0.000   0.281  -0.000
 -0.390   0.057  -0.000  -0.041   0.000
  0.000  -0.000   0.000   0.000  -0.000
  0.281  -0.041   0.000   0.030  -0.000
 -0.000   0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0132: real time      0.0132
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0929: real time      0.0929
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.1063: real time      0.1063
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73471    -2.73471    14.26108     0.00000     0.00000     0.00000
  Hartree     7.73126     7.73126    10.26428    -0.00000     0.00000    -0.00000
  E(xc)      -5.72446    -5.72446    -5.49506    -0.00000     0.00000    -0.00000
  Local     -14.35237   -14.35237   -28.28402     0.00000    -0.00000     0.00000
  n-local    -4.82813    -4.82813    -5.50208     0.00000     0.00000     0.00000
  augment     0.24449     0.24449     0.20704    -0.00000     0.00000     0.00000
  Kinetic    19.62956    19.62956    12.35615     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02462    -0.02462    -2.18287    -0.00000    -0.00000    -0.00000
  in kB      -0.03945    -0.03945    -3.49735    -0.00000    -0.00000    -0.00000
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.     0.014       0.024      -3.490      -0.058      -0.022       0.020

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.124E-08 -.207E-09 0.185E+02   0.136E-17 0.898E-18 -.199E+02   -.444E-09 -.636E-10 0.389E+01   0.191E-08 0.632E-09 0.151E-05
   -.142E-08 -.244E-09 -.185E+02   -.231E-17 -.198E-17 0.199E+02   -.555E-09 -.151E-09 -.389E+01   0.177E-08 0.609E-09 0.320E-05
 -----------------------------------------------------------------------------------------------
   -.267E-08 -.451E-09 -.628E-05   -.953E-18 -.108E-17 0.000E+00   -.998E-09 -.215E-09 -.590E-06   0.368E-08 0.124E-08 0.471E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.57500         0.000000      0.000000      2.540921
      5.00000      5.00000      5.42500        -0.000000      0.000000     -2.540923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164581 eV

  energy  without entropy=       -6.63164581  energy(sigma->0) =       -6.63164581
 


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


    POTLOK:  cpu time      0.1382: real time      0.1383


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


           RANDOM_SEED =            789202                0                0
           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0005: real time      0.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631646  see above
  kinetic energy EKIN   =         0.010744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  124.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.620902 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0002: real time      0.0007
    WAVPRE:  cpu time      0.0859: real time      0.0859
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      5.6580: real time      5.6615


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




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


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3470

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1172265E-05  (-0.1487167E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.36338E-03    rms(broyden)= 0.36148E-03
  rms(prec ) = 0.42532E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165377
  -Hartree energ DENC   =       -25.72678315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764274
  PAW double counting   =        17.66841526      -17.70832445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793512
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164453 eV

  energy without entropy =       -6.63164453  energy(sigma->0) =       -6.63164453


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5901938E-06  (-0.4304184E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165377
  -Hartree energ DENC   =       -25.72676960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764047
  PAW double counting   =        17.66842831      -17.70833746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794703
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164512 eV

  energy without entropy =       -6.63164512  energy(sigma->0) =       -6.63164512


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3960     alpha+bet : -0.0552

 val. band max:       -9.8589735165   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706977037   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6882758128
 Fermi energy:        -9.7837104675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1707      0.00000
      3       0.0144      0.00000
      4       0.9111      0.00000
      5       0.9114      0.00000
      6       1.3407      0.00000
      7       1.3696      0.00000
      8       1.4008      0.00000
      9       1.8079      0.00000
     10       2.2631      0.00000
     11       2.2633      0.00000
     12       2.6844      0.00000
     13       2.6857      0.00000
     14       2.7248      0.00000
     15       2.8392      0.00000
     16       2.8615      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.000   0.281   0.001
 -0.390   0.057   0.000  -0.041  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.281  -0.041  -0.000   0.030   0.000
  0.001  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1412: real time      0.1412
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0972: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73440    -2.73470    14.26076    -0.00005    -0.01106     0.07182
  Hartree     7.73131     7.73126    10.26424    -0.00001    -0.00164     0.01062
  E(xc)      -5.72445    -5.72446    -5.49506    -0.00000    -0.00018     0.00118
  Local     -14.35264   -14.35239   -28.28378     0.00004     0.00904    -0.05872
  n-local    -4.82815    -4.82813    -5.50207     0.00000     0.00045    -0.00290
  augment     0.24449     0.24449     0.20704     0.00000     0.00002    -0.00016
  Kinetic    19.62944    19.62958    12.35631     0.00002     0.00484    -0.03144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02465    -0.02460    -2.18282     0.00000     0.00148    -0.00960
  in kB      -0.03949    -0.03941    -3.49727     0.00001     0.00237    -0.01538
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.035      -0.039      -3.497      -0.001       0.002      -0.015

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.790E-01 -.122E-01 0.185E+02   -.846E-01 0.130E-01 -.199E+02   0.169E-01 -.261E-02 0.389E+01   0.651E-04 -.100E-04 -.125E-04
   -.790E-01 0.122E-01 -.185E+02   0.846E-01 -.130E-01 0.199E+02   -.169E-01 0.261E-02 -.389E+01   -.651E-04 0.100E-04 0.104E-04
 -----------------------------------------------------------------------------------------------
   -.198E-07 -.185E-07 0.273E-05   0.000E+00 0.000E+00 0.000E+00   -.402E-08 -.859E-08 0.290E-06   0.171E-07 0.148E-08 -.209E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99819      5.00028      4.57500         0.011324     -0.001745      2.540929
      5.00181      4.99972      5.42500        -0.011324      0.001745     -2.540928
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164512 eV

  energy  without entropy=       -6.63164512  energy(sigma->0) =       -6.63164512
 d Force =-0.9362839E-06[-0.219E-04, 0.200E-04]  d Energy =-0.6912943E-06-0.245E-06
 d Force =-0.3778223E-07[ 0.157E-03,-0.157E-03]  d Ewald  =-0.3778391E-07 0.167E-11
 


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


    POTLOK:  cpu time      0.1387: real time      0.1387


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631645  see above
  kinetic energy EKIN   =         0.001399
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.23 K)
  nose potential ES     =        -0.000201
  nose kinetic   EPS    =         0.000190
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630257 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.007 BETA= 0.000
    WAVPRE:  cpu time      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1459: real time      1.1474


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




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


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1073: real time      0.1074
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3469

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8349418E-06  (-0.1635063E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.65893E-04    rms(broyden)= 0.65604E-04
  rms(prec ) = 0.85508E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165370
  -Hartree energ DENC   =       -25.72684824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765230
  PAW double counting   =        17.66868388      -17.70859389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787787
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164369 eV

  energy without entropy =       -6.63164369  energy(sigma->0) =       -6.63164369


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




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


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0308: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1306: real time      0.1306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5100887E-06  (-0.1116248E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165370
  -Hartree energ DENC   =       -25.72682711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764910
  PAW double counting   =        17.66859812      -17.70850786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789658
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164420 eV

  energy without entropy =       -6.63164420  energy(sigma->0) =       -6.63164420


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3962     alpha+bet : -0.0552

 val. band max:       -9.8589482884   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703179615   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6886303269
 Fermi energy:        -9.7836355946

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1703      0.00000
      3       0.0147      0.00000
      4       0.9116      0.00000
      5       0.9122      0.00000
      6       1.3386      0.00000
      7       1.3743      0.00000
      8       1.3980      0.00000
      9       1.8013      0.00000
     10       2.2618      0.00000
     11       2.2632      0.00000
     12       2.6726      0.00000
     13       2.6860      0.00000
     14       2.7370      0.00000
     15       2.8371      0.00000
     16       2.8700      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.000   0.281   0.002
 -0.390   0.057   0.000  -0.041  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.281  -0.041  -0.000   0.030   0.000
  0.002  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1375: real time      0.1375
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0918: real time      0.0918
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73347    -2.73468    14.25981    -0.00019    -0.02220     0.14415
  Hartree     7.73144     7.73126    10.26409    -0.00003    -0.00325     0.02108
  E(xc)      -5.72445    -5.72447    -5.49508    -0.00000    -0.00030     0.00193
  Local     -14.35339   -14.35240   -28.28298     0.00015     0.01809    -0.11742
  n-local    -4.82818    -4.82813    -5.50203     0.00001     0.00089    -0.00575
  augment     0.24449     0.24449     0.20704     0.00000     0.00005    -0.00031
  Kinetic    19.62902    19.62955    12.35670     0.00008     0.00958    -0.06221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02480    -0.02464    -2.18271     0.00002     0.00285    -0.01853
  in kB      -0.03973    -0.03947    -3.49710     0.00004     0.00457    -0.02969
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.035      -0.039      -3.497      -0.001       0.005      -0.030

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+00 -.244E-01 0.185E+02   -.170E+00 0.262E-01 -.199E+02   0.332E-01 -.511E-02 0.389E+01   0.884E-05 -.136E-05 0.109E-04
   -.158E+00 0.244E-01 -.185E+02   0.170E+00 -.262E-01 0.199E+02   -.332E-01 0.511E-02 -.389E+01   -.886E-05 0.136E-05 -.737E-05
 -----------------------------------------------------------------------------------------------
   0.260E-07 -.919E-08 -.473E-05   0.000E+00 0.000E+00 0.000E+00   -.124E-09 -.113E-08 -.428E-06   -.116E-07 -.166E-08 0.357E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99637      5.00056      4.57502         0.021692     -0.003341      2.540826
      5.00363      4.99944      5.42498        -0.021692      0.003341     -2.540827
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164420 eV

  energy  without entropy=       -6.63164420  energy(sigma->0) =       -6.63164420
 d Force =-0.9228536E-06[-0.203E-04, 0.184E-04]  d Energy =-0.9150468E-06-0.781E-08
 d Force = 0.6706914E-07[ 0.159E-03,-0.159E-03]  d Ewald  = 0.6707172E-07-0.258E-11
 


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


    POTLOK:  cpu time      0.1385: real time      0.1385


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.001431
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.60 K)
  nose potential ES     =        -0.000805
  nose kinetic   EPS    =         0.000761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630257 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0913: real time      0.0913
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      1.1584: real time      1.1599


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




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


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1060
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3016764E-06  (-0.1557383E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.37728E-03    rms(broyden)= 0.37533E-03
  rms(prec ) = 0.44512E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165359
  -Hartree energ DENC   =       -25.72679096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764455
  PAW double counting   =        17.66845008      -17.70835946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792761
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164339 eV

  energy without entropy =       -6.63164339  energy(sigma->0) =       -6.63164339


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5402801E-06  (-0.4157589E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165359
  -Hartree energ DENC   =       -25.72677589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764195
  PAW double counting   =        17.66851630      -17.70842553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794078
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164393 eV

  energy without entropy =       -6.63164393  energy(sigma->0) =       -6.63164393


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3973     alpha+bet : -0.0552

 val. band max:       -9.8589703886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712358192   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6877345694
 Fermi energy:        -9.7836668083

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1712      0.00000
      3       0.0146      0.00000
      4       0.9113      0.00000
      5       0.9118      0.00000
      6       1.3373      0.00000
      7       1.3732      0.00000
      8       1.3971      0.00000
      9       1.7995      0.00000
     10       2.2606      0.00000
     11       2.2620      0.00000
     12       2.6729      0.00000
     13       2.6851      0.00000
     14       2.7355      0.00000
     15       2.8350      0.00000
     16       2.8684      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.001   0.281   0.004
 -0.390   0.057   0.000  -0.041  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.281  -0.041  -0.000   0.030   0.000
  0.004  -0.001  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1428: real time      0.1428
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73189    -2.73464    14.25818    -0.00043    -0.03352     0.21761
  Hartree     7.73169     7.73127    10.26385    -0.00006    -0.00492     0.03192
  E(xc)      -5.72442    -5.72446    -5.49510    -0.00001    -0.00049     0.00317
  Local     -14.35470   -14.35243   -28.28166     0.00035     0.02734    -0.17745
  n-local    -4.82825    -4.82814    -5.50197     0.00002     0.00134    -0.00872
  augment     0.24448     0.24449     0.20704     0.00000     0.00007    -0.00048
  Kinetic    19.62837    19.62955    12.35741     0.00019     0.01453    -0.09429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02497    -0.02461    -2.18250     0.00005     0.00436    -0.02825
  in kB      -0.04001    -0.03943    -3.49675     0.00009     0.00699    -0.04527
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.035      -0.039      -3.497      -0.001       0.007      -0.045

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.239E+00 -.368E-01 0.185E+02   -.256E+00 0.395E-01 -.199E+02   0.505E-01 -.778E-02 0.388E+01   0.618E-04 -.894E-05 -.871E-05
   -.239E+00 0.368E-01 -.185E+02   0.256E+00 -.395E-01 0.199E+02   -.505E-01 0.778E-02 -.388E+01   -.618E-04 0.912E-05 0.774E-05
 -----------------------------------------------------------------------------------------------
   0.674E-08 -.217E-06 0.130E-05   0.000E+00 0.000E+00 0.000E+00   -.380E-08 -.499E-07 0.710E-07   -.650E-08 0.178E-06 -.972E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99452      5.00084      4.57504         0.033315     -0.005130      2.540715
      5.00548      4.99916      5.42496        -0.033315      0.005130     -2.540715
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164393 eV

  energy  without entropy=       -6.63164393  energy(sigma->0) =       -6.63164393
 d Force =-0.1006094E-05[-0.230E-04, 0.210E-04]  d Energy =-0.2714851E-06-0.735E-06
 d Force = 0.1117086E-06[ 0.164E-03,-0.164E-03]  d Ewald  = 0.1117091E-06-0.505E-12
 


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


    POTLOK:  cpu time      0.1382: real time      0.1383


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.001487
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.25 K)
  nose potential ES     =        -0.001810
  nose kinetic   EPS    =         0.001710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630258 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0928: real time      0.0928
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.1517: real time      1.1533


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




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


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3449

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5826643E-06  (-0.1639305E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.36790E-03    rms(broyden)= 0.36544E-03
  rms(prec ) = 0.44469E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165343
  -Hartree energ DENC   =       -25.72681215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764809
  PAW double counting   =        17.66859950      -17.70850904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164281 eV

  energy without entropy =       -6.63164281  energy(sigma->0) =       -6.63164281


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




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


    POTLOK:  cpu time      0.0508: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6303680E-06  (-0.3971513E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165343
  -Hartree energ DENC   =       -25.72676062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763960
  PAW double counting   =        17.66861585      -17.70852499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164344 eV

  energy without entropy =       -6.63164344  energy(sigma->0) =       -6.63164344


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3976     alpha+bet : -0.0552

 val. band max:       -9.8589765700   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713974367   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6875791333
 Fermi energy:        -9.7836752965

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1714      0.00000
      3       0.0146      0.00000
      4       0.9114      0.00000
      5       0.9121      0.00000
      6       1.3371      0.00000
      7       1.3730      0.00000
      8       1.3965      0.00000
      9       1.7984      0.00000
     10       2.2599      0.00000
     11       2.2616      0.00000
     12       2.6709      0.00000
     13       2.6855      0.00000
     14       2.7378      0.00000
     15       2.8342      0.00000
     16       2.8680      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.001   0.281   0.005
 -0.390   0.057   0.000  -0.041  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.281  -0.041  -0.000   0.030   0.001
  0.005  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1403: real time      0.1403
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72960    -2.73459    14.25584    -0.00078    -0.04509     0.29273
  Hartree     7.73203     7.73128    10.26350    -0.00011    -0.00661     0.04290
  E(xc)      -5.72438    -5.72445    -5.49513    -0.00001    -0.00064     0.00418
  Local     -14.35658   -14.35248   -28.27974     0.00064     0.03676    -0.23864
  n-local    -4.82834    -4.82814    -5.50188     0.00003     0.00181    -0.01172
  augment     0.24446     0.24449     0.20705     0.00000     0.00010    -0.00064
  Kinetic    19.62737    19.62953    12.35842     0.00034     0.01952    -0.12670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02529    -0.02461    -2.18219     0.00010     0.00584    -0.03790
  in kB      -0.04052    -0.03944    -3.49626     0.00016     0.00936    -0.06072
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.036      -0.039      -3.496      -0.001       0.009      -0.061

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.322E+00 -.495E-01 0.185E+02   -.345E+00 0.531E-01 -.199E+02   0.678E-01 -.104E-01 0.388E+01   0.703E-04 -.106E-04 -.107E-04
   -.322E+00 0.495E-01 -.185E+02   0.345E+00 -.531E-01 0.199E+02   -.678E-01 0.104E-01 -.388E+01   -.703E-04 0.106E-04 0.105E-04
 -----------------------------------------------------------------------------------------------
   -.146E-07 -.668E-07 0.224E-06   0.000E+00 0.000E+00 0.000E+00   0.171E-08 -.885E-08 0.918E-07   0.187E-07 0.520E-07 -.174E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99263      5.00114      4.57507         0.044623     -0.006873      2.540533
      5.00737      4.99886      5.42493        -0.044623      0.006873     -2.540533
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164344 eV

  energy  without entropy=       -6.63164344  energy(sigma->0) =       -6.63164344
 d Force =-0.2102935E-05[-0.240E-04, 0.198E-04]  d Energy =-0.4925764E-06-0.161E-05
 d Force = 0.1612530E-06[ 0.172E-03,-0.171E-03]  d Ewald  = 0.1612542E-06-0.121E-11
 


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


    POTLOK:  cpu time      0.1379: real time      0.1379


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.001568
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.19 K)
  nose potential ES     =        -0.003216
  nose kinetic   EPS    =         0.003033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630259 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1404: real time      1.1420


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




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


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1072
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3470: real time      0.3471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6941394E-06  (-0.1741534E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.38616E-03    rms(broyden)= 0.38368E-03
  rms(prec ) = 0.46698E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165321
  -Hartree energ DENC   =       -25.72680871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764790
  PAW double counting   =        17.66868585      -17.70859537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164211 eV

  energy without entropy =       -6.63164211  energy(sigma->0) =       -6.63164211


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7103528E-06  (-0.4367259E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165321
  -Hartree energ DENC   =       -25.72674656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763761
  PAW double counting   =        17.66871570      -17.70862474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796447
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164282 eV

  energy without entropy =       -6.63164282  energy(sigma->0) =       -6.63164282


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3980     alpha+bet : -0.0552

 val. band max:       -9.8589822347   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716300872   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6873521476
 Fermi energy:        -9.7836828566

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1716      0.00000
      3       0.0147      0.00000
      4       0.9114      0.00000
      5       0.9124      0.00000
      6       1.3369      0.00000
      7       1.3727      0.00000
      8       1.3958      0.00000
      9       1.7971      0.00000
     10       2.2589      0.00000
     11       2.2610      0.00000
     12       2.6685      0.00000
     13       2.6858      0.00000
     14       2.7400      0.00000
     15       2.8336      0.00000
     16       2.8677      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.001   0.281   0.006
 -0.390   0.057   0.000  -0.041  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.281  -0.041  -0.000   0.030   0.001
  0.006  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72653    -2.73452    14.25270    -0.00125    -0.05701     0.37014
  Hartree     7.73249     7.73129    10.26303    -0.00018    -0.00835     0.05421
  E(xc)      -5.72433    -5.72445    -5.49517    -0.00002    -0.00081     0.00524
  Local     -14.35910   -14.35254   -28.27717     0.00102     0.04647    -0.30170
  n-local    -4.82846    -4.82814    -5.50175     0.00005     0.00228    -0.01482
  augment     0.24445     0.24449     0.20705     0.00000     0.00013    -0.00081
  Kinetic    19.62606    19.62950    12.35977     0.00054     0.02466    -0.16010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02568    -0.02462    -2.18179     0.00016     0.00737    -0.04783
  in kB      -0.04115    -0.03945    -3.49561     0.00026     0.01181    -0.07664
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.036      -0.039      -3.496      -0.001       0.012      -0.077

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.407E+00 -.627E-01 0.185E+02   -.436E+00 0.672E-01 -.199E+02   0.857E-01 -.132E-01 0.388E+01   0.719E-04 -.111E-04 -.142E-04
   -.407E+00 0.627E-01 -.185E+02   0.436E+00 -.672E-01 0.199E+02   -.857E-01 0.132E-01 -.388E+01   -.719E-04 0.111E-04 0.141E-04
 -----------------------------------------------------------------------------------------------
   -.392E-08 -.310E-07 0.220E-06   0.000E+00 0.000E+00 0.000E+00   0.143E-08 -.552E-08 0.226E-07   -.522E-09 0.271E-07 -.169E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99068      5.00144      4.57510         0.056313     -0.008675      2.540295
      5.00932      4.99856      5.42490        -0.056313      0.008675     -2.540295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164282 eV

  energy  without entropy=       -6.63164282  energy(sigma->0) =       -6.63164282
 d Force =-0.2209660E-05[-0.256E-04, 0.211E-04]  d Energy =-0.6141546E-06-0.160E-05
 d Force = 0.2159200E-06[ 0.183E-03,-0.182E-03]  d Ewald  = 0.2159235E-06-0.350E-11
 


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


    POTLOK:  cpu time      0.1397: real time      0.1397


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.001679
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.48 K)
  nose potential ES     =        -0.005021
  nose kinetic   EPS    =         0.004725
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630260 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1392: real time      1.1408


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




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


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5465793E-06  (-0.1879640E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.40073E-03    rms(broyden)= 0.39814E-03
  rms(prec ) = 0.48502E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165294
  -Hartree energ DENC   =       -25.72681235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764877
  PAW double counting   =        17.66881744      -17.70872698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164157 eV

  energy without entropy =       -6.63164157  energy(sigma->0) =       -6.63164157


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8058258E-06  (-0.4659972E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165294
  -Hartree energ DENC   =       -25.72676496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764057
  PAW double counting   =        17.66887606      -17.70878518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164237 eV

  energy without entropy =       -6.63164237  energy(sigma->0) =       -6.63164237


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3984     alpha+bet : -0.0552

 val. band max:       -9.8589741170   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719319692   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870421479
 Fermi energy:        -9.7836766901

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1719      0.00000
      3       0.0147      0.00000
      4       0.9113      0.00000
      5       0.9126      0.00000
      6       1.3366      0.00000
      7       1.3722      0.00000
      8       1.3952      0.00000
      9       1.7958      0.00000
     10       2.2581      0.00000
     11       2.2607      0.00000
     12       2.6668      0.00000
     13       2.6858      0.00000
     14       2.7415      0.00000
     15       2.8329      0.00000
     16       2.8674      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.001   0.280   0.008
 -0.390   0.057   0.000  -0.041  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.001
  0.008  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72259    -2.73442    14.24866    -0.00185    -0.06939     0.45052
  Hartree     7.73308     7.73130    10.26243    -0.00027    -0.01016     0.06596
  E(xc)      -5.72428    -5.72445    -5.49523    -0.00003    -0.00098     0.00634
  Local     -14.36233   -14.35261   -28.27385     0.00151     0.05656    -0.36717
  n-local    -4.82862    -4.82814    -5.50159     0.00007     0.00278    -0.01803
  augment     0.24443     0.24448     0.20706     0.00001     0.00015    -0.00099
  Kinetic    19.62436    19.62946    12.36150     0.00080     0.03000    -0.19477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02620    -0.02464    -2.18127     0.00024     0.00896    -0.05813
  in kB      -0.04198    -0.03948    -3.49479     0.00039     0.01435    -0.09314
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.037      -0.039      -3.495      -0.000       0.014      -0.093

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.495E+00 -.763E-01 0.185E+02   -.531E+00 0.818E-01 -.199E+02   0.104E+00 -.161E-01 0.388E+01   0.743E-04 -.114E-04 -.101E-04
   -.495E+00 0.763E-01 -.185E+02   0.531E+00 -.818E-01 0.199E+02   -.104E+00 0.161E-01 -.388E+01   -.743E-04 0.114E-04 0.991E-05
 -----------------------------------------------------------------------------------------------
   -.842E-08 -.753E-08 0.310E-06   0.000E+00 0.000E+00 0.000E+00   -.103E-08 -.114E-08 0.515E-07   0.455E-08 0.996E-08 -.227E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98865      5.00175      4.57516         0.068446     -0.010546      2.539984
      5.01135      4.99825      5.42484        -0.068446      0.010546     -2.539984
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164237 eV

  energy  without entropy=       -6.63164237  energy(sigma->0) =       -6.63164237
 d Force =-0.2391364E-05[-0.276E-04, 0.228E-04]  d Energy =-0.4511063E-06-0.194E-05
 d Force = 0.2776485E-06[ 0.197E-03,-0.196E-03]  d Ewald  = 0.2776501E-06-0.164E-11
 


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


    POTLOK:  cpu time      0.1383: real time      0.1383


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631642  see above
  kinetic energy EKIN   =         0.001826
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.19 K)
  nose potential ES     =        -0.007224
  nose kinetic   EPS    =         0.006780
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630260 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1332: real time      1.1348


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




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


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4861077E-06  (-0.2059650E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.41941E-03    rms(broyden)= 0.41670E-03
  rms(prec ) = 0.50757E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165259
  -Hartree energ DENC   =       -25.72681115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764880
  PAW double counting   =        17.66894672      -17.70885624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790821
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164108 eV

  energy without entropy =       -6.63164108  energy(sigma->0) =       -6.63164108


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




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


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8922900E-06  (-0.5076039E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165259
  -Hartree energ DENC   =       -25.72677642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764249
  PAW double counting   =        17.66903551      -17.70894467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793789
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164197 eV

  energy without entropy =       -6.63164197  energy(sigma->0) =       -6.63164197


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3987     alpha+bet : -0.0552

 val. band max:       -9.8589689464   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721470388   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868219076
 Fermi energy:        -9.7836726634

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1721      0.00000
      3       0.0146      0.00000
      4       0.9113      0.00000
      5       0.9128      0.00000
      6       1.3365      0.00000
      7       1.3719      0.00000
      8       1.3948      0.00000
      9       1.7947      0.00000
     10       2.2576      0.00000
     11       2.2605      0.00000
     12       2.6655      0.00000
     13       2.6858      0.00000
     14       2.7426      0.00000
     15       2.8323      0.00000
     16       2.8672      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.343
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.001   0.280   0.009
 -0.390   0.057   0.000  -0.041  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.001
  0.009  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71764    -2.73431    14.24359    -0.00261    -0.08235     0.53462
  Hartree     7.73382     7.73132    10.26167    -0.00038    -0.01205     0.07825
  E(xc)      -5.72421    -5.72445    -5.49530    -0.00004    -0.00115     0.00750
  Local     -14.36639   -14.35271   -28.26969     0.00213     0.06711    -0.43568
  n-local    -4.82881    -4.82815    -5.50139     0.00010     0.00329    -0.02139
  augment     0.24441     0.24448     0.20707     0.00001     0.00018    -0.00118
  Kinetic    19.62224    19.62941    12.36368     0.00113     0.03559    -0.23104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02685    -0.02466    -2.18062     0.00034     0.01062    -0.06891
  in kB      -0.04301    -0.03951    -3.49374     0.00054     0.01701    -0.11041
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.037      -0.039      -3.494      -0.000       0.017      -0.111

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.588E+00 -.905E-01 0.185E+02   -.630E+00 0.971E-01 -.199E+02   0.124E+00 -.190E-01 0.388E+01   0.774E-04 -.118E-04 -.861E-05
   -.588E+00 0.905E-01 -.185E+02   0.630E+00 -.971E-01 0.199E+02   -.124E+00 0.190E-01 -.388E+01   -.774E-04 0.118E-04 0.848E-05
 -----------------------------------------------------------------------------------------------
   -.927E-08 -.911E-08 0.175E-06   0.000E+00 0.000E+00 0.000E+00   -.148E-08 -.181E-08 0.329E-07   0.832E-08 0.977E-08 -.127E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98653      5.00208      4.57522         0.081152     -0.012505      2.539597
      5.01347      4.99792      5.42478        -0.081152      0.012505     -2.539597
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164197 eV

  energy  without entropy=       -6.63164197  energy(sigma->0) =       -6.63164197
 d Force =-0.2601924E-05[-0.302E-04, 0.250E-04]  d Energy =-0.3996436E-06-0.220E-05
 d Force = 0.3487830E-06[ 0.216E-03,-0.215E-03]  d Ewald  = 0.3487867E-06-0.368E-11
 


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


    POTLOK:  cpu time      0.1392: real time      0.1393


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631642  see above
  kinetic energy EKIN   =         0.002017
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.41 K)
  nose potential ES     =        -0.009822
  nose kinetic   EPS    =         0.009186
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630261 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0851: real time      0.0851
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.1358: real time      1.1374


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




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


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5259997E-06  (-0.2291634E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.44272E-03    rms(broyden)= 0.43986E-03
  rms(prec ) = 0.53557E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165216
  -Hartree energ DENC   =       -25.72681298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764925
  PAW double counting   =        17.66912154      -17.70903106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790588
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164055 eV

  energy without entropy =       -6.63164055  energy(sigma->0) =       -6.63164055


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




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


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9924772E-06  (-0.5602034E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165216
  -Hartree energ DENC   =       -25.72677600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764252
  PAW double counting   =        17.66922891      -17.70913805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793752
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164155 eV

  energy without entropy =       -6.63164155  energy(sigma->0) =       -6.63164155


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:       -9.8589687597   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722858584   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6866829013
 Fermi energy:        -9.7836730765

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1723      0.00000
      3       0.0146      0.00000
      4       0.9113      0.00000
      5       0.9130      0.00000
      6       1.3364      0.00000
      7       1.3716      0.00000
      8       1.3946      0.00000
      9       1.7937      0.00000
     10       2.2572      0.00000
     11       2.2605      0.00000
     12       2.6644      0.00000
     13       2.6859      0.00000
     14       2.7437      0.00000
     15       2.8318      0.00000
     16       2.8671      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.000
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.000
 -0.000  -0.000  -0.000   0.000  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.002   0.280   0.011
 -0.390   0.057   0.000  -0.041  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.001
  0.011  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0970: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71149    -2.73416    14.23731    -0.00355    -0.09600     0.62328
  Hartree     7.73474     7.73135    10.26073    -0.00052    -0.01405     0.09121
  E(xc)      -5.72413    -5.72445    -5.49539    -0.00005    -0.00134     0.00871
  Local     -14.37143   -14.35283   -28.26454     0.00289     0.07823    -0.50790
  n-local    -4.82906    -4.82816    -5.50114     0.00014     0.00384    -0.02493
  augment     0.24439     0.24448     0.20709     0.00001     0.00021    -0.00138
  Kinetic    19.61960    19.62935    12.36638     0.00153     0.04148    -0.26928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02764    -0.02468    -2.17981     0.00046     0.01237    -0.08028
  in kB      -0.04428    -0.03954    -3.49245     0.00073     0.01982    -0.12863
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.038      -0.039      -3.492      -0.000       0.020      -0.129

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.685E+00 -.106E+00 0.185E+02   -.735E+00 0.113E+00 -.199E+02   0.144E+00 -.222E-01 0.388E+01   0.814E-04 -.123E-04 -.986E-05
   -.685E+00 0.106E+00 -.185E+02   0.735E+00 -.113E+00 0.199E+02   -.144E+00 0.222E-01 -.388E+01   -.814E-04 0.123E-04 0.977E-05
 -----------------------------------------------------------------------------------------------
   0.285E-08 -.104E-07 0.114E-06   0.000E+00 0.000E+00 0.000E+00   0.135E-08 -.207E-08 0.213E-07   0.204E-08 0.916E-08 -.828E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98429      5.00242      4.57530         0.094558     -0.014572      2.539120
      5.01571      4.99758      5.42470        -0.094558      0.014572     -2.539120
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164155 eV

  energy  without entropy=       -6.63164155  energy(sigma->0) =       -6.63164155
 d Force =-0.2881321E-05[-0.336E-04, 0.279E-04]  d Energy =-0.4258124E-06-0.246E-05
 d Force = 0.4322033E-06[ 0.240E-03,-0.239E-03]  d Ewald  = 0.4322111E-06-0.779E-11
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631642  see above
  kinetic energy EKIN   =         0.002262
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.25 K)
  nose potential ES     =        -0.012813
  nose kinetic   EPS    =         0.011930
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630262 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1325: real time      1.1339


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




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


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6295177E-06  (-0.2588532E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Broyden mixing:
  rms(total) = 0.47150E-03    rms(broyden)= 0.46845E-03
  rms(prec ) = 0.57012E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165162
  -Hartree energ DENC   =       -25.72681634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764999
  PAW double counting   =        17.66935054      -17.70926007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163992 eV

  energy without entropy =       -6.63163992  energy(sigma->0) =       -6.63163992


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1116595E-05  (-0.6269728E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.32149E-03    rms(broyden)= 0.32116E-03
  rms(prec ) = 0.39552E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8360
  2.8360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165162
  -Hartree energ DENC   =       -25.72676810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764142
  PAW double counting   =        17.66947009      -17.70937916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794335
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164104 eV

  energy without entropy =       -6.63164104  energy(sigma->0) =       -6.63164104


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




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


    POTLOK:  cpu time      0.0500: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1359088E-05  (-0.4729778E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.34411E-04    rms(broyden)= 0.34182E-04
  rms(prec ) = 0.61603E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8789
  1.0013  2.7565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165162
  -Hartree energ DENC   =       -25.72681739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764897
  PAW double counting   =        17.66963671      -17.70954626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164240 eV

  energy without entropy =       -6.63164240  energy(sigma->0) =       -6.63164240


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




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


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6916584E-06  (-0.5148593E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165162
  -Hartree energ DENC   =       -25.72681140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764775
  PAW double counting   =        17.66959552      -17.70950503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164309 eV

  energy without entropy =       -6.63164309  energy(sigma->0) =       -6.63164309


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3994     alpha+bet : -0.0552

 val. band max:       -9.8589539913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727401196   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6862138717
 Fermi energy:        -9.7836594382

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1727      0.00000
      3       0.0146      0.00000
      4       0.9110      0.00000
      5       0.9126      0.00000
      6       1.3356      0.00000
      7       1.3708      0.00000
      8       1.3944      0.00000
      9       1.7925      0.00000
     10       2.2570      0.00000
     11       2.2609      0.00000
     12       2.6650      0.00000
     13       2.6852      0.00000
     14       2.7421      0.00000
     15       2.8304      0.00000
     16       2.8669      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.001
 -0.000  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.002   0.280   0.012
 -0.390   0.057   0.000  -0.041  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.001
  0.012  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70394    -2.73398    14.22957    -0.00471    -0.11050     0.71743
  Hartree     7.73585     7.73137    10.25958    -0.00069    -0.01614     0.10481
  E(xc)      -5.72405    -5.72446    -5.49548    -0.00006    -0.00150     0.00974
  Local     -14.37760   -14.35297   -28.25820     0.00383     0.09000    -0.58432
  n-local    -4.82935    -4.82816    -5.50083     0.00019     0.00441    -0.02865
  augment     0.24437     0.24448     0.20711     0.00001     0.00025    -0.00158
  Kinetic    19.61639    19.62926    12.36965     0.00203     0.04764    -0.30929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02859    -0.02473    -2.17886     0.00060     0.01415    -0.09186
  in kB      -0.04580    -0.03962    -3.49092     0.00097     0.02267    -0.14718
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.038      -0.039      -3.491      -0.000       0.023      -0.147

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.789E+00 -.121E+00 0.185E+02   -.846E+00 0.130E+00 -.199E+02   0.165E+00 -.255E-01 0.388E+01   0.308E-05 -.495E-06 0.313E-05
   -.789E+00 0.121E+00 -.185E+02   0.846E+00 -.130E+00 0.199E+02   -.165E+00 0.255E-01 -.388E+01   -.308E-05 0.496E-06 -.312E-05
 -----------------------------------------------------------------------------------------------
   -.320E-08 0.121E-09 -.198E-07   0.000E+00 0.000E+00 0.000E+00   -.990E-09 0.326E-10 -.272E-08   0.259E-08 0.712E-10 0.156E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98191      5.00279      4.57539         0.108133     -0.016666      2.538549
      5.01809      4.99721      5.42461        -0.108133      0.016666     -2.538549
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164309 eV

  energy  without entropy=       -6.63164309  energy(sigma->0) =       -6.63164309
 d Force =-0.1594968E-05[-0.347E-04, 0.315E-04]  d Energy = 0.1545347E-05-0.314E-05
 d Force = 0.5315136E-06[ 0.272E-03,-0.270E-03]  d Ewald  = 0.5315205E-06-0.686E-11
 


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


    POTLOK:  cpu time      0.1383: real time      0.1383


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.002577
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.90 K)
  nose potential ES     =        -0.016191
  nose kinetic   EPS    =         0.014995
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630263 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7912: real time      1.7930


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




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


    POTLOK:  cpu time      0.0688: real time      0.0688
    SETDIJ:  cpu time      0.0490: real time      0.0490
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3460

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5453238E-06  (-0.2955521E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Broyden mixing:
  rms(total) = 0.51549E-03    rms(broyden)= 0.51278E-03
  rms(prec ) = 0.60471E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165097
  -Hartree energ DENC   =       -25.72679960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764652
  PAW double counting   =        17.66950900      -17.70941843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164185 eV

  energy without entropy =       -6.63164185  energy(sigma->0) =       -6.63164185


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3255: real time      0.3256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1046029E-05  (-0.7842252E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.35502E-03    rms(broyden)= 0.35467E-03
  rms(prec ) = 0.42135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8625
  2.8625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165097
  -Hartree energ DENC   =       -25.72667564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762761
  PAW double counting   =        17.66950063      -17.70940947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71802343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164290 eV

  energy without entropy =       -6.63164290  energy(sigma->0) =       -6.63164290


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




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


    POTLOK:  cpu time      0.0496: real time      0.0496
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8704895E-06  (-0.5357002E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165097
  -Hartree energ DENC   =       -25.72682647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764993
  PAW double counting   =        17.67003574      -17.70994539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164377 eV

  energy without entropy =       -6.63164377  energy(sigma->0) =       -6.63164377


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3982     alpha+bet : -0.0552

 val. band max:       -9.8589474894   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717990684   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6871484210
 Fermi energy:        -9.7836404323

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1718      0.00000
      3       0.0145      0.00000
      4       0.9113      0.00000
      5       0.9128      0.00000
      6       1.3359      0.00000
      7       1.3722      0.00000
      8       1.3965      0.00000
      9       1.7945      0.00000
     10       2.2595      0.00000
     11       2.2634      0.00000
     12       2.6692      0.00000
     13       2.6852      0.00000
     14       2.7390      0.00000
     15       2.8311      0.00000
     16       2.8690      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.001
 -0.000  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.002   0.280   0.014
 -0.390   0.057   0.000  -0.041  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.001
  0.014  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1368: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69466    -2.73376    14.22007    -0.00613    -0.12603     0.81821
  Hartree     7.73723     7.73140    10.25816    -0.00090    -0.01841     0.11952
  E(xc)      -5.72393    -5.72446    -5.49561    -0.00008    -0.00171     0.01110
  Local     -14.38520   -14.35315   -28.25041     0.00499     0.10264    -0.66638
  n-local    -4.82972    -4.82817    -5.50045     0.00024     0.00503    -0.03267
  augment     0.24435     0.24448     0.20713     0.00001     0.00028    -0.00181
  Kinetic    19.61242    19.62915    12.37371     0.00264     0.05432    -0.35269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02978    -0.02477    -2.17765     0.00078     0.01613    -0.10472
  in kB      -0.04771    -0.03968    -3.48899     0.00126     0.02585    -0.16777
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.039      -0.039      -3.489      -0.000       0.026      -0.168

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.900E+00 -.139E+00 0.185E+02   -.965E+00 0.149E+00 -.199E+02   0.189E+00 -.291E-01 0.388E+01   0.128E-04 -.191E-05 0.944E-05
   -.900E+00 0.139E+00 -.185E+02   0.965E+00 -.149E+00 0.199E+02   -.189E+00 0.291E-01 -.388E+01   -.128E-04 0.192E-05 -.945E-05
 -----------------------------------------------------------------------------------------------
   0.426E-08 -.255E-08 0.512E-08   0.000E+00 0.000E+00 0.000E+00   0.246E-08 -.764E-09 0.844E-09   -.229E-08 0.117E-08 -.451E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97937      5.00318      4.57551         0.123400     -0.019021      2.537829
      5.02063      4.99682      5.42449        -0.123400      0.019021     -2.537829
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164377 eV

  energy  without entropy=       -6.63164377  energy(sigma->0) =       -6.63164377
 d Force =-0.1669425E-06[-0.401E-04, 0.397E-04]  d Energy = 0.6795363E-06-0.846E-06
 d Force = 0.6517446E-06[ 0.312E-03,-0.311E-03]  d Ewald  = 0.6517563E-06-0.117E-10
 


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


    POTLOK:  cpu time      0.1372: real time      0.1372


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.002981
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.59 K)
  nose potential ES     =        -0.019952
  nose kinetic   EPS    =         0.018355
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630260 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4590: real time      1.4607


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




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


    POTLOK:  cpu time      0.0688: real time      0.0688
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3447

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2232222E-05  (-0.3445808E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373255 magnetization 

 Broyden mixing:
  rms(total) = 0.55836E-03    rms(broyden)= 0.55526E-03
  rms(prec ) = 0.66695E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165017
  -Hartree energ DENC   =       -25.72681539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764972
  PAW double counting   =        17.66995490      -17.70986445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790204
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164067 eV

  energy without entropy =       -6.63164067  energy(sigma->0) =       -6.63164067


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




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


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1066000E-05  (-0.7954191E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.37856E-03    rms(broyden)= 0.37821E-03
  rms(prec ) = 0.45852E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8353
  2.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165017
  -Hartree energ DENC   =       -25.72668862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762999
  PAW double counting   =        17.66996769      -17.70987657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164173 eV

  energy without entropy =       -6.63164173  energy(sigma->0) =       -6.63164173


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9551290E-06  (-0.6276557E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79165017
  -Hartree energ DENC   =       -25.72682343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764992
  PAW double counting   =        17.67042518      -17.71033480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789616
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164269 eV

  energy without entropy =       -6.63164269  energy(sigma->0) =       -6.63164269


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3985     alpha+bet : -0.0552

 val. band max:       -9.8589480802   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719286165   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870194637
 Fermi energy:        -9.7836469146

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1719      0.00000
      3       0.0146      0.00000
      4       0.9114      0.00000
      5       0.9135      0.00000
      6       1.3364      0.00000
      7       1.3714      0.00000
      8       1.3957      0.00000
      9       1.7928      0.00000
     10       2.2581      0.00000
     11       2.2629      0.00000
     12       2.6654      0.00000
     13       2.6861      0.00000
     14       2.7431      0.00000
     15       2.8309      0.00000
     16       2.8680      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.001
 -0.000  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.002   0.280   0.015
 -0.390   0.057   0.000  -0.041  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.002
  0.015  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68328    -2.73349    14.20842    -0.00787    -0.14276     0.92686
  Hartree     7.73892     7.73144    10.25643    -0.00115    -0.02085     0.13540
  E(xc)      -5.72378    -5.72445    -5.49577    -0.00011    -0.00194     0.01258
  Local     -14.39453   -14.35338   -28.24086     0.00641     0.11627    -0.75488
  n-local    -4.83017    -4.82818    -5.49999     0.00031     0.00570    -0.03701
  augment     0.24432     0.24448     0.20716     0.00002     0.00032    -0.00205
  Kinetic    19.60755    19.62904    12.37870     0.00339     0.06154    -0.39955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03122    -0.02479    -2.17617     0.00101     0.01827    -0.11865
  in kB      -0.05002    -0.03972    -3.48661     0.00161     0.02928    -0.19010
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.040      -0.039      -3.487       0.000       0.029      -0.191

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+01 -.157E+00 0.185E+02   -.109E+01 0.168E+00 -.198E+02   0.214E+00 -.329E-01 0.388E+01   0.125E-04 -.192E-05 0.794E-05
   -.102E+01 0.157E+00 -.185E+02   0.109E+01 -.168E+00 0.198E+02   -.214E+00 0.329E-01 -.388E+01   -.125E-04 0.192E-05 -.795E-05
 -----------------------------------------------------------------------------------------------
   0.962E-09 0.586E-09 0.844E-08   0.000E+00 0.000E+00 0.000E+00   0.465E-08 0.178E-09 0.167E-08   -.896E-09 -.537E-09 -.916E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97662      5.00360      4.57566         0.139819     -0.021558      2.536951
      5.02338      4.99640      5.42434        -0.139819      0.021558     -2.536951
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164269 eV

  energy  without entropy=       -6.63164269  energy(sigma->0) =       -6.63164269
 d Force =-0.2874507E-06[-0.466E-04, 0.460E-04]  d Energy =-0.1081583E-05 0.794E-06
 d Force = 0.7985114E-06[ 0.363E-03,-0.362E-03]  d Ewald  = 0.7985269E-06-0.155E-10
 


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


    POTLOK:  cpu time      0.1382: real time      0.1384


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.003499
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.61 K)
  nose potential ES     =        -0.024089
  nose kinetic   EPS    =         0.021978
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630255 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4640: real time      1.4657


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




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2637154E-05  (-0.4072437E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373254 magnetization 

 Broyden mixing:
  rms(total) = 0.60159E-03    rms(broyden)= 0.59825E-03
  rms(prec ) = 0.72075E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164919
  -Hartree energ DENC   =       -25.72681717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765072
  PAW double counting   =        17.67035432      -17.71026387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789872
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163910 eV

  energy without entropy =       -6.63163910  energy(sigma->0) =       -6.63163910


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1424091E-05  (-0.1000968E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.41167E-03    rms(broyden)= 0.41127E-03
  rms(prec ) = 0.49960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8300
  2.8300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164919
  -Hartree energ DENC   =       -25.72662177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762121
  PAW double counting   =        17.67022601      -17.71013470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71806690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164052 eV

  energy without entropy =       -6.63164052  energy(sigma->0) =       -6.63164052


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3324: real time      0.3326

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1400749E-05  (-0.7357887E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.39529E-04    rms(broyden)= 0.39223E-04
  rms(prec ) = 0.72356E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8741
  0.9948  2.7534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164919
  -Hartree energ DENC   =       -25.72683313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765195
  PAW double counting   =        17.67096973      -17.71087940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788668
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164192 eV

  energy without entropy =       -6.63164192  energy(sigma->0) =       -6.63164192


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1275: real time      0.1276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7387792E-06  (-0.6348735E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164919
  -Hartree energ DENC   =       -25.72682108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764975
  PAW double counting   =        17.67087716      -17.71078676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789736
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164266 eV

  energy without entropy =       -6.63164266  energy(sigma->0) =       -6.63164266


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589486820   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725978104   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6863508716
 Fermi energy:        -9.7836532695

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1726      0.00000
      3       0.0145      0.00000
      4       0.9111      0.00000
      5       0.9135      0.00000
      6       1.3360      0.00000
      7       1.3703      0.00000
      8       1.3948      0.00000
      9       1.7907      0.00000
     10       2.2570      0.00000
     11       2.2625      0.00000
     12       2.6637      0.00000
     13       2.6857      0.00000
     14       2.7438      0.00000
     15       2.8298      0.00000
     16       2.8670      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.001
 -0.000  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.003   0.280   0.017
 -0.390   0.057   0.000  -0.041  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.002
  0.017  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1421: real time      0.1421
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0889: real time      0.0889
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66930    -2.73316    14.19411    -0.01000    -0.16092     1.04480
  Hartree     7.74101     7.73149    10.25429    -0.00146    -0.02351     0.15263
  E(xc)      -5.72359    -5.72445    -5.49596    -0.00014    -0.00219     0.01419
  Local     -14.40599   -14.35365   -28.22913     0.00815     0.13106    -0.85094
  n-local    -4.83072    -4.82819    -5.49942     0.00040     0.00643    -0.04173
  augment     0.24429     0.24447     0.20719     0.00002     0.00036    -0.00232
  Kinetic    19.60156    19.62890    12.38483     0.00431     0.06937    -0.45040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03301    -0.02484    -2.17434     0.00128     0.02060    -0.13376
  in kB      -0.05288    -0.03979    -3.48368     0.00205     0.03301    -0.21430
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.041      -0.040      -3.484       0.000       0.033      -0.215

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.177E+00 0.185E+02   -.123E+01 0.190E+00 -.198E+02   0.241E+00 -.372E-01 0.388E+01   0.654E-05 -.100E-05 0.810E-05
   -.115E+01 0.177E+00 -.185E+02   0.123E+01 -.190E+00 0.198E+02   -.241E+00 0.372E-01 -.388E+01   -.654E-05 0.100E-05 -.810E-05
 -----------------------------------------------------------------------------------------------
   0.770E-09 0.533E-09 -.563E-09   0.000E+00 0.000E+00 0.000E+00   0.210E-09 0.205E-09 -.477E-10   -.740E-09 -.506E-09 0.383E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97363      5.00406      4.57584         0.157611     -0.024303      2.535878
      5.02637      4.99594      5.42416        -0.157611      0.024303     -2.535878
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164266 eV

  energy  without entropy=       -6.63164266  energy(sigma->0) =       -6.63164266
 d Force =-0.1090585E-06[-0.547E-04, 0.545E-04]  d Energy =-0.2866349E-07-0.804E-07
 d Force = 0.9794707E-06[ 0.430E-03,-0.428E-03]  d Ewald  = 0.9794961E-06-0.254E-10
 


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


    POTLOK:  cpu time      0.1388: real time      0.1388


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.004167
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.36 K)
  nose potential ES     =        -0.028594
  nose kinetic   EPS    =         0.025821
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630249 eV

  maximum distance moved by ions :      0.33E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0915: real time      0.0915
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.8226: real time      1.8243


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




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


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1072
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3495: real time      0.3497

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2016037E-05  (-0.4879682E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373253 magnetization 

 Broyden mixing:
  rms(total) = 0.66244E-03    rms(broyden)= 0.65895E-03
  rms(prec ) = 0.77761E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164799
  -Hartree energ DENC   =       -25.72679200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764656
  PAW double counting   =        17.67067174      -17.71058112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791951
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163991 eV

  energy without entropy =       -6.63163991  energy(sigma->0) =       -6.63163991


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




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


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1071
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3320

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1778483E-05  (-0.1293838E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.45635E-03    rms(broyden)= 0.45591E-03
  rms(prec ) = 0.54168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8660
  2.8660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164799
  -Hartree energ DENC   =       -25.72665321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762491
  PAW double counting   =        17.67081690      -17.71072553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803918
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164168 eV

  energy without entropy =       -6.63164168  energy(sigma->0) =       -6.63164168


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




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


    POTLOK:  cpu time      0.0518: real time      0.0519
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3356: real time      0.3357

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1238229E-05  (-0.8939302E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.45415E-04    rms(broyden)= 0.45080E-04
  rms(prec ) = 0.71389E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8690
  1.0038  2.7343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164799
  -Hartree energ DENC   =       -25.72683861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765231
  PAW double counting   =        17.67157698      -17.71148670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164292 eV

  energy without entropy =       -6.63164292  energy(sigma->0) =       -6.63164292


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0280: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1272: real time      0.1273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5995151E-06  (-0.7043610E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164799
  -Hartree energ DENC   =       -25.72681913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764907
  PAW double counting   =        17.67146033      -17.71136992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164352 eV

  energy without entropy =       -6.63164352  energy(sigma->0) =       -6.63164352


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:       -9.8589491445   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722507811   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6866983634
 Fermi energy:        -9.7836474881

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1723      0.00000
      3       0.0144      0.00000
      4       0.9112      0.00000
      5       0.9135      0.00000
      6       1.3357      0.00000
      7       1.3709      0.00000
      8       1.3958      0.00000
      9       1.7913      0.00000
     10       2.2583      0.00000
     11       2.2640      0.00000
     12       2.6664      0.00000
     13       2.6855      0.00000
     14       2.7414      0.00000
     15       2.8295      0.00000
     16       2.8681      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.001
 -0.000  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.003   0.280   0.020
 -0.390   0.057   0.000  -0.041  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.030   0.002
  0.020  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1389: real time      0.1390
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0890: real time      0.0890
    FORHAR:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65208    -2.73275    14.17648    -0.01264    -0.18076     1.17370
  Hartree     7.74357     7.73155    10.25166    -0.00185    -0.02641     0.17146
  E(xc)      -5.72335    -5.72444    -5.49620    -0.00017    -0.00246     0.01594
  Local     -14.42011   -14.35398   -28.21467     0.01029     0.14722    -0.95592
  n-local    -4.83141    -4.82820    -5.49872     0.00050     0.00722    -0.04687
  augment     0.24425     0.24447     0.20723     0.00003     0.00041    -0.00260
  Kinetic    19.59419    19.62872    12.39237     0.00545     0.07792    -0.50594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03520    -0.02489    -2.17210     0.00162     0.02314    -0.15023
  in kB      -0.05639    -0.03988    -3.48009     0.00259     0.03708    -0.24070
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.042      -0.040      -3.480       0.000       0.037      -0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+01 -.199E+00 0.185E+02   -.139E+01 0.213E+00 -.198E+02   0.271E+00 -.418E-01 0.388E+01   0.104E-04 -.157E-05 0.797E-05
   -.129E+01 0.199E+00 -.185E+02   0.139E+01 -.213E+00 0.198E+02   -.271E+00 0.418E-01 -.388E+01   -.104E-04 0.157E-05 -.797E-05
 -----------------------------------------------------------------------------------------------
   0.272E-09 0.193E-09 0.214E-09   0.000E+00 0.000E+00 0.000E+00   0.129E-09 0.576E-10 0.537E-11   -.336E-09 -.167E-09 -.167E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97037      5.00456      4.57606         0.177137     -0.027317      2.534552
      5.02963      4.99544      5.42394        -0.177137      0.027317     -2.534552
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164352 eV

  energy  without entropy=       -6.63164352  energy(sigma->0) =       -6.63164352
 d Force = 0.1214181E-06[-0.655E-04, 0.657E-04]  d Energy = 0.8614105E-06-0.740E-06
 d Force = 0.1204561E-05[ 0.515E-03,-0.513E-03]  d Ewald  = 0.1204593E-05-0.323E-10
 


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


    POTLOK:  cpu time      0.1382: real time      0.1383


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.005031
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.39 K)
  nose potential ES     =        -0.033456
  nose kinetic   EPS    =         0.029826
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630242 eV

  maximum distance moved by ions :      0.37E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.8225: real time      1.8244


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




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


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0282: real time      0.0282
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.0908: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3465

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3463277E-05  (-0.5930911E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373251 magnetization 

 Broyden mixing:
  rms(total) = 0.73591E-03    rms(broyden)= 0.73199E-03
  rms(prec ) = 0.86365E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164650
  -Hartree energ DENC   =       -25.72679090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764695
  PAW double counting   =        17.67125933      -17.71116871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163946 eV

  energy without entropy =       -6.63163946  energy(sigma->0) =       -6.63163946


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




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


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3300: real time      0.3300

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2070223E-05  (-0.1438914E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.50002E-03    rms(broyden)= 0.49956E-03
  rms(prec ) = 0.59415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8353
  2.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164650
  -Hartree energ DENC   =       -25.72664439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762399
  PAW double counting   =        17.67146640      -17.71137495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71804551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164153 eV

  energy without entropy =       -6.63164153  energy(sigma->0) =       -6.63164153


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0280: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3309: real time      0.3310

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1315864E-05  (-0.1064806E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.47128E-04    rms(broyden)= 0.46764E-04
  rms(prec ) = 0.77587E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8700
  1.0087  2.7313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164650
  -Hartree energ DENC   =       -25.72682441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765047
  PAW double counting   =        17.67229007      -17.71219972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789217
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164285 eV

  energy without entropy =       -6.63164285  energy(sigma->0) =       -6.63164285


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0516
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0284: real time      0.0284
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1281: real time      0.1282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6569496E-06  (-0.8372751E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164650
  -Hartree energ DENC   =       -25.72681184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764825
  PAW double counting   =        17.67217648      -17.71208604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164350 eV

  energy without entropy =       -6.63164350  energy(sigma->0) =       -6.63164350


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:       -9.8589516440   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721496020   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868020420
 Fermi energy:        -9.7836509604

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1721      0.00000
      3       0.0144      0.00000
      4       0.9112      0.00000
      5       0.9141      0.00000
      6       1.3361      0.00000
      7       1.3706      0.00000
      8       1.3958      0.00000
      9       1.7906      0.00000
     10       2.2581      0.00000
     11       2.2645      0.00000
     12       2.6655      0.00000
     13       2.6859      0.00000
     14       2.7427      0.00000
     15       2.8295      0.00000
     16       2.8679      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
 -2.340  -4.032   0.000  -0.006  -0.000
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.329   0.001
 -0.000  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.003   0.280   0.022
 -0.390   0.057   0.000  -0.041  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.280  -0.041  -0.000   0.029   0.002
  0.022  -0.003  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1419: real time      0.1419
    FORLOC:  cpu time      0.0125: real time      0.0126
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0893: real time      0.0893
    FORHAR:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63078    -2.73225    14.15468    -0.01589    -0.20258     1.31547
  Hartree     7.74675     7.73163    10.24841    -0.00232    -0.02959     0.19217
  E(xc)      -5.72307    -5.72443    -5.49649    -0.00022    -0.00275     0.01787
  Local     -14.43757   -14.35439   -28.19680     0.01294     0.16499    -1.07139
  n-local    -4.83225    -4.82822    -5.49786     0.00063     0.00809    -0.05254
  augment     0.24420     0.24447     0.20728     0.00004     0.00046    -0.00292
  Kinetic    19.58507    19.62851    12.40171     0.00685     0.08733    -0.56705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03790    -0.02495    -2.16933     0.00203     0.02594    -0.16838
  in kB      -0.06073    -0.03997    -3.47565     0.00326     0.04156    -0.26977
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.044      -0.040      -3.476       0.001       0.042      -0.271

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+01 -.223E+00 0.185E+02   -.155E+01 0.239E+00 -.198E+02   0.304E+00 -.468E-01 0.387E+01   0.115E-04 -.178E-05 0.589E-05
   -.145E+01 0.223E+00 -.185E+02   0.155E+01 -.239E+00 0.198E+02   -.304E+00 0.468E-01 -.387E+01   -.115E-04 0.178E-05 -.589E-05
 -----------------------------------------------------------------------------------------------
   -.311E-10 0.214E-09 -.342E-08   0.000E+00 0.000E+00 0.000E+00   0.926E-10 0.360E-10 -.323E-09   -.999E-10 -.176E-09 0.264E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96677      5.00512      4.57633         0.198644     -0.030635      2.532918
      5.03323      4.99488      5.42367        -0.198644      0.030635     -2.532918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164350 eV

  energy  without entropy=       -6.63164350  energy(sigma->0) =       -6.63164350
 d Force = 0.2485180E-06[-0.795E-04, 0.800E-04]  d Energy =-0.1975513E-07 0.268E-06
 d Force = 0.1486589E-05[ 0.626E-03,-0.623E-03]  d Ewald  = 0.1486644E-05-0.541E-10
 


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


    POTLOK:  cpu time      0.1391: real time      0.1391


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.006157
  kin. lattice  EKIN_LAT=         0.000000  (temperature   71.45 K)
  nose potential ES     =        -0.038659
  nose kinetic   EPS    =         0.033916
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630230 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0925: real time      0.0928
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.8254: real time      1.8276


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0695: real time      0.0697
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3494: real time      0.3496

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4418247E-05  (-0.7301304E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373248 magnetization 

 Broyden mixing:
  rms(total) = 0.81270E-03    rms(broyden)= 0.80838E-03
  rms(prec ) = 0.95459E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164466
  -Hartree energ DENC   =       -25.72679621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764859
  PAW double counting   =        17.67197109      -17.71188050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163843 eV

  energy without entropy =       -6.63163843  energy(sigma->0) =       -6.63163843


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1063
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2716042E-05  (-0.1865714E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.55660E-03    rms(broyden)= 0.55607E-03
  rms(prec ) = 0.66115E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8478
  2.8478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164466
  -Hartree energ DENC   =       -25.72660958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761913
  PAW double counting   =        17.67221004      -17.71211839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71807343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164114 eV

  energy without entropy =       -6.63164114  energy(sigma->0) =       -6.63164114


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




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


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3309

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1570622E-05  (-0.1318954E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.53029E-04    rms(broyden)= 0.52613E-04
  rms(prec ) = 0.86235E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  1.0050  2.7336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164466
  -Hartree energ DENC   =       -25.72683595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765274
  PAW double counting   =        17.67322165      -17.71313137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164271 eV

  energy without entropy =       -6.63164271  energy(sigma->0) =       -6.63164271


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7660687E-06  (-0.1030568E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164466
  -Hartree energ DENC   =       -25.72681898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764978
  PAW double counting   =        17.67307776      -17.71298736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164348 eV

  energy without entropy =       -6.63164348  energy(sigma->0) =       -6.63164348


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3991     alpha+bet : -0.0552

 val. band max:       -9.8589478817   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723830187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6865648629
 Fermi energy:        -9.7836511570

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1724      0.00000
      3       0.0144      0.00000
      4       0.9112      0.00000
      5       0.9146      0.00000
      6       1.3363      0.00000
      7       1.3699      0.00000
      8       1.3953      0.00000
      9       1.7888      0.00000
     10       2.2573      0.00000
     11       2.2645      0.00000
     12       2.6636      0.00000
     13       2.6861      0.00000
     14       2.7445      0.00000
     15       2.8292      0.00000
     16       2.8673      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.330   0.001
 -0.001  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.004   0.279   0.025
 -0.390   0.057   0.001  -0.041  -0.004
 -0.004   0.001   0.000  -0.000  -0.000
  0.279  -0.041  -0.000   0.029   0.003
  0.025  -0.004  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1446: real time      0.1446
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0872: real time      0.0872
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0985: real time      0.0992
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.60431    -2.73162    14.12758    -0.01994    -0.22672     1.47232
  Hartree     7.75070     7.73172    10.24437    -0.00291    -0.03312     0.21508
  E(xc)      -5.72271    -5.72443    -5.49686    -0.00027    -0.00308     0.02000
  Local     -14.45927   -14.35491   -28.17458     0.01624     0.18465    -1.19913
  n-local    -4.83330    -4.82825    -5.49678     0.00079     0.00905    -0.05880
  augment     0.24415     0.24447     0.20734     0.00004     0.00051    -0.00326
  Kinetic    19.57374    19.62824    12.41331     0.00859     0.09773    -0.63466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04127    -0.02503    -2.16588     0.00255     0.02903    -0.18845
  in kB      -0.06613    -0.04010    -3.47013     0.00408     0.04650    -0.30194
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.045      -0.040      -3.470       0.001       0.047      -0.304

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+01 -.250E+00 0.185E+02   -.174E+01 0.268E+00 -.198E+02   0.340E+00 -.524E-01 0.387E+01   0.130E-04 -.198E-05 0.769E-05
   -.162E+01 0.250E+00 -.185E+02   0.174E+01 -.268E+00 0.198E+02   -.340E+00 0.524E-01 -.387E+01   -.130E-04 0.198E-05 -.769E-05
 -----------------------------------------------------------------------------------------------
   -.218E-09 0.503E-09 -.193E-08   0.000E+00 0.000E+00 0.000E+00   0.227E-11 0.156E-09 -.179E-09   0.119E-09 -.509E-09 0.149E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96277      5.00573      4.57667         0.222491     -0.034311      2.530886
      5.03723      4.99427      5.42333        -0.222491      0.034311     -2.530886
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164348 eV

  energy  without entropy=       -6.63164348  energy(sigma->0) =       -6.63164348
 d Force = 0.4456444E-06[-0.977E-04, 0.986E-04]  d Energy =-0.2246376E-07 0.468E-06
 d Force = 0.1842205E-05[ 0.771E-03,-0.767E-03]  d Ewald  = 0.1842284E-05-0.787E-10
 


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


    POTLOK:  cpu time      0.1428: real time      0.1428


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631643  see above
  kinetic energy EKIN   =         0.007629
  kin. lattice  EKIN_LAT=         0.000000  (temperature   88.53 K)
  nose potential ES     =        -0.044187
  nose kinetic   EPS    =         0.037987
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630215 eV

  maximum distance moved by ions :      0.45E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0925: real time      0.0925
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      1.8260: real time      1.8288


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.0676: real time      0.0676
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5510422E-05  (-0.9099244E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373246 magnetization 

 Broyden mixing:
  rms(total) = 0.90603E-03    rms(broyden)= 0.90121E-03
  rms(prec ) = 0.10644E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164237
  -Hartree energ DENC   =       -25.72679706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764972
  PAW double counting   =        17.67281858      -17.71272798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790926
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163720 eV

  energy without entropy =       -6.63163720  energy(sigma->0) =       -6.63163720


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3585750E-05  (-0.2356253E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.62187E-03    rms(broyden)= 0.62127E-03
  rms(prec ) = 0.73859E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8472
  2.8472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164237
  -Hartree energ DENC   =       -25.72657316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761455
  PAW double counting   =        17.67311456      -17.71302270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164079 eV

  energy without entropy =       -6.63164079  energy(sigma->0) =       -6.63164079


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3293: real time      0.3294

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1913102E-05  (-0.1636696E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.58898E-04    rms(broyden)= 0.58426E-04
  rms(prec ) = 0.96243E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8689
  1.0035  2.7343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164237
  -Hartree energ DENC   =       -25.72684861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765517
  PAW double counting   =        17.67433809      -17.71424789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786826
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164270 eV

  energy without entropy =       -6.63164270  energy(sigma->0) =       -6.63164270


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8865913E-06  (-0.1263960E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79164237
  -Hartree energ DENC   =       -25.72682728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765148
  PAW double counting   =        17.67416383      -17.71407348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788694
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164359 eV

  energy without entropy =       -6.63164359  energy(sigma->0) =       -6.63164359


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3997     alpha+bet : -0.0552

 val. band max:       -9.8589434675   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727765054   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6861669621
 Fermi energy:        -9.7836516818

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1728      0.00000
      3       0.0143      0.00000
      4       0.9111      0.00000
      5       0.9151      0.00000
      6       1.3362      0.00000
      7       1.3690      0.00000
      8       1.3946      0.00000
      9       1.7867      0.00000
     10       2.2563      0.00000
     11       2.2646      0.00000
     12       2.6614      0.00000
     13       2.6863      0.00000
     14       2.7464      0.00000
     15       2.8285      0.00000
     16       2.8664      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.330   0.001
 -0.001  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.004   0.279   0.028
 -0.390   0.057   0.001  -0.041  -0.004
 -0.004   0.001   0.000  -0.000  -0.000
  0.279  -0.041  -0.000   0.029   0.003
  0.028  -0.004  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1391: real time      0.1391
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0979: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57125    -2.73084    14.09373    -0.02499    -0.25357     1.64680
  Hartree     7.75563     7.73184    10.23933    -0.00365    -0.03704     0.24057
  E(xc)      -5.72227    -5.72442    -5.49732    -0.00034    -0.00344     0.02237
  Local     -14.48638   -14.35555   -28.14683     0.02036     0.20652    -1.34123
  n-local    -4.83461    -4.82828    -5.49544     0.00100     0.01013    -0.06577
  augment     0.24408     0.24447     0.20741     0.00006     0.00057    -0.00365
  Kinetic    19.55958    19.62790    12.42780     0.01077     0.10930    -0.70987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04548    -0.02513    -2.16158     0.00319     0.03246    -0.21079
  in kB      -0.07286    -0.04026    -3.46324     0.00512     0.05201    -0.33772
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.047      -0.040      -3.463       0.001       0.052      -0.340

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+01 -.280E+00 0.184E+02   -.195E+01 0.300E+00 -.198E+02   0.381E+00 -.587E-01 0.387E+01   0.147E-04 -.222E-05 0.980E-05
   -.182E+01 0.280E+00 -.184E+02   0.195E+01 -.300E+00 0.198E+02   -.381E+00 0.587E-01 -.387E+01   -.147E-04 0.222E-05 -.980E-05
 -----------------------------------------------------------------------------------------------
   -.221E-09 0.458E-09 -.134E-08   0.000E+00 0.000E+00 0.000E+00   -.127E-10 0.145E-09 -.110E-09   0.145E-09 -.464E-09 0.104E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95832      5.00642      4.57710         0.249096     -0.038407      2.528346
      5.04168      4.99358      5.42290        -0.249096      0.038407     -2.528346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164359 eV

  energy  without entropy=       -6.63164359  energy(sigma->0) =       -6.63164359
 d Force = 0.6858824E-06[-0.122E-03, 0.123E-03]  d Energy = 0.1089526E-06 0.577E-06
 d Force = 0.2292874E-05[ 0.960E-03,-0.956E-03]  d Ewald  = 0.2292997E-05-0.124E-09
 


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


    POTLOK:  cpu time      0.1375: real time      0.1376


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631644  see above
  kinetic energy EKIN   =         0.009564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  110.98 K)
  nose potential ES     =        -0.050013
  nose kinetic   EPS    =         0.041900
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630194 eV

  maximum distance moved by ions :      0.51E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7948: real time      1.7989


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7063867E-05  (-0.1146667E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373243 magnetization 

 Broyden mixing:
  rms(total) = 0.10172E-02    rms(broyden)= 0.10118E-02
  rms(prec ) = 0.11949E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72679865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765117
  PAW double counting   =        17.67384633      -17.71375572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63163564 eV

  energy without entropy =       -6.63163564  energy(sigma->0) =       -6.63163564


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4625009E-05  (-0.2977926E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.69819E-03    rms(broyden)= 0.69751E-03
  rms(prec ) = 0.82917E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8431
  2.8431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72653524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760985
  PAW double counting   =        17.67422236      -17.71413025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71813291
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164026 eV

  energy without entropy =       -6.63164026  energy(sigma->0) =       -6.63164026


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2493579E-05  (-0.2055087E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.65424E-04    rms(broyden)= 0.64890E-04
  rms(prec ) = 0.10799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8688
  1.0033  2.7343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72685755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765708
  PAW double counting   =        17.67566888      -17.71557873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164276 eV

  energy without entropy =       -6.63164276  energy(sigma->0) =       -6.63164276


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1044169E-05  (-0.1587924E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.41090E-04    rms(broyden)= 0.41051E-04
  rms(prec ) = 0.80018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2179
  1.0103  3.1502  2.4933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72683383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765293
  PAW double counting   =        17.67546510      -17.71537478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164380 eV

  energy without entropy =       -6.63164380  energy(sigma->0) =       -6.63164380


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      0.3340: real time      0.3341

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2334462E-05  (-0.7218418E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.94810E-05    rms(broyden)= 0.94737E-05
  rms(prec ) = 0.24202E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1136
  3.4611  2.6991  1.0021  1.2921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72679023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764508
  PAW double counting   =        17.67508728      -17.71499666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164614 eV

  energy without entropy =       -6.63164614  energy(sigma->0) =       -6.63164614


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1055
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3302: real time      0.3304

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1166420E-05  (-0.1833818E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.76228E-05    rms(broyden)= 0.76226E-05
  rms(prec ) = 0.13153E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3954
  4.4552  2.9567  2.5779  1.0095  0.9777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72679089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764449
  PAW double counting   =        17.67510654      -17.71501596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791741
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164730 eV

  energy without entropy =       -6.63164730  energy(sigma->0) =       -6.63164730


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1298: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6616420E-06  (-0.1052815E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163950
  -Hartree energ DENC   =       -25.72679882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764534
  PAW double counting   =        17.67520636      -17.71511588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164796 eV

  energy without entropy =       -6.63164796  energy(sigma->0) =       -6.63164796


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3990     alpha+bet : -0.0552

 val. band max:       -9.8589554481   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725882100   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6863672382
 Fermi energy:        -9.7836298928

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1726      0.00000
      3       0.0141      0.00000
      4       0.9106      0.00000
      5       0.9124      0.00000
      6       1.3314      0.00000
      7       1.3713      0.00000
      8       1.3995      0.00000
      9       1.7912      0.00000
     10       2.2615      0.00000
     11       2.2687      0.00000
     12       2.6765      0.00000
     13       2.6830      0.00000
     14       2.7296      0.00000
     15       2.8249      0.00000
     16       2.8721      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.013  -0.001
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.013  -0.000  -0.330   0.001
 -0.001  -0.001  -0.000   0.001  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.005   0.279   0.031
 -0.390   0.057   0.001  -0.041  -0.005
 -0.005   0.001   0.000  -0.000  -0.000
  0.279  -0.041  -0.000   0.029   0.003
  0.031  -0.005  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0997: real time      0.0997
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.52974    -2.72986    14.05123    -0.03134    -0.28356     1.84176
  Hartree     7.76180     7.73198    10.23300    -0.00458    -0.04142     0.26900
  E(xc)      -5.72170    -5.72440    -5.49789    -0.00043    -0.00385     0.02504
  Local     -14.52040   -14.35635   -28.11201     0.02552     0.23094    -1.49996
  n-local    -4.83626    -4.82831    -5.49375     0.00125     0.01133    -0.07356
  augment     0.24400     0.24446     0.20749     0.00007     0.00063    -0.00409
  Kinetic    19.54184    19.62749    12.44596     0.01350     0.12221    -0.79373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05071    -0.02524    -2.15622     0.00400     0.03627    -0.23555
  in kB      -0.08124    -0.04044    -3.45465     0.00641     0.05810    -0.37739
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.048      -0.040      -3.454       0.001       0.059      -0.381

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+01 -.313E+00 0.184E+02   -.218E+01 0.336E+00 -.198E+02   0.427E+00 -.657E-01 0.386E+01   -.403E-06 0.358E-07 0.422E-05
   -.204E+01 0.313E+00 -.184E+02   0.218E+01 -.336E+00 0.198E+02   -.427E+00 0.657E-01 -.386E+01   0.403E-06 -.359E-07 -.422E-05
 -----------------------------------------------------------------------------------------------
   -.110E-10 0.644E-10 -.205E-09   0.000E+00 0.000E+00 0.000E+00   0.415E-11 0.162E-10 -.815E-11   0.357E-10 -.634E-10 0.209E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95333      5.00719      4.57763         0.278931     -0.042996      2.525159
      5.04667      4.99281      5.42237        -0.278931      0.042996     -2.525159
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164796 eV

  energy  without entropy=       -6.63164796  energy(sigma->0) =       -6.63164796
 d Force = 0.9697008E-06[-0.153E-03, 0.155E-03]  d Energy = 0.4374823E-05-0.341E-05
 d Force = 0.2865977E-05[ 0.121E-02,-0.120E-02]  d Ewald  = 0.2866174E-05-0.197E-09
 


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


    POTLOK:  cpu time      0.1380: real time      0.1381


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.012114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  140.57 K)
  nose potential ES     =        -0.056108
  nose kinetic   EPS    =         0.045471
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630170 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.397 BETA=-1.425
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.7855: real time      2.7876


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3453

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4971873E-05  (-0.6672718E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.22035E-04    rms(broyden)= 0.21999E-04
  rms(prec ) = 0.54662E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163591
  -Hartree energ DENC   =       -25.72677387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764577
  PAW double counting   =        17.67678775      -17.71669732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792700
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164233 eV

  energy without entropy =       -6.63164233  energy(sigma->0) =       -6.63164233


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0483: real time      0.0482
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1686339E-05  (-0.2537078E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.16185E-04    rms(broyden)= 0.16183E-04
  rms(prec ) = 0.43851E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6430
  2.6430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163591
  -Hartree energ DENC   =       -25.72679584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764801
  PAW double counting   =        17.67675705      -17.71666666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790891
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164402 eV

  energy without entropy =       -6.63164402  energy(sigma->0) =       -6.63164402


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




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


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4336034E-05  (-0.1311156E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.54824E-05    rms(broyden)= 0.54822E-05
  rms(prec ) = 0.13336E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3445
  1.1591  3.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163591
  -Hartree energ DENC   =       -25.72680715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764712
  PAW double counting   =        17.67661933      -17.71652877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790121
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164835 eV

  energy without entropy =       -6.63164835  energy(sigma->0) =       -6.63164835


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




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


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1298: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6289273E-06  (-0.6687451E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163591
  -Hartree energ DENC   =       -25.72680372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764618
  PAW double counting   =        17.67662414      -17.71653359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164898 eV

  energy without entropy =       -6.63164898  energy(sigma->0) =       -6.63164898


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3997     alpha+bet : -0.0552

 val. band max:       -9.8589521647   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736155303   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6853366344
 Fermi energy:        -9.7836877849

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1736      0.00000
      3       0.0143      0.00000
      4       0.9086      0.00000
      5       0.9102      0.00000
      6       1.3366      0.00000
      7       1.3719      0.00000
      8       1.3924      0.00000
      9       1.8066      0.00000
     10       2.2479      0.00000
     11       2.2592      0.00000
     12       2.6818      0.00000
     13       2.6823      0.00000
     14       2.7217      0.00000
     15       2.8364      0.00000
     16       2.8618      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.012  -0.002
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.002
 -0.001  -0.002  -0.000   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.005   0.278   0.035
 -0.390   0.057   0.001  -0.041  -0.005
 -0.005   0.001   0.000  -0.001  -0.000
  0.278  -0.041  -0.001   0.029   0.004
  0.035  -0.005  -0.000   0.004   0.000


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


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.47735    -2.72862    13.99761    -0.03934    -0.31720     2.06042
  Hartree     7.76961     7.73216    10.22501    -0.00575    -0.04633     0.30093
  E(xc)      -5.72099    -5.72438    -5.49861    -0.00053    -0.00431     0.02800
  Local     -14.56333   -14.35736   -28.06805     0.03204     0.25833    -1.67804
  n-local    -4.83834    -4.82836    -5.49162     0.00157     0.01267    -0.08229
  augment     0.24390     0.24446     0.20760     0.00008     0.00070    -0.00458
  Kinetic    19.51943    19.62696    12.46890     0.01695     0.13670    -0.88796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05734    -0.02540    -2.14943     0.00502     0.04056    -0.26351
  in kB      -0.09187    -0.04069    -3.44376     0.00804     0.06499    -0.42219
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.050      -0.040      -3.443       0.002       0.066      -0.427

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.228E+01 -.351E+00 0.184E+02   -.245E+01 0.377E+00 -.197E+02   0.478E+00 -.736E-01 0.386E+01   -.186E-05 0.311E-06 0.100E-05
   -.228E+01 0.351E+00 -.184E+02   0.245E+01 -.377E+00 0.197E+02   -.478E+00 0.736E-01 -.386E+01   0.186E-05 -.311E-06 -.999E-06
 -----------------------------------------------------------------------------------------------
   -.119E-09 -.181E-09 -.102E-08   0.000E+00 0.000E+00 0.000E+00   -.170E-10 -.626E-10 -.961E-10   0.899E-10 0.195E-09 0.758E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94770      5.00805      4.57831         0.312563     -0.048161      2.521130
      5.05230      4.99195      5.42169        -0.312563      0.048161     -2.521130
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164898 eV

  energy  without entropy=       -6.63164898  energy(sigma->0) =       -6.63164898
 d Force = 0.1200782E-05[-0.195E-03, 0.198E-03]  d Energy = 0.1017786E-05 0.183E-06
 d Force = 0.3595816E-05[ 0.154E-02,-0.153E-02]  d Ewald  = 0.3596126E-05-0.310E-09
 


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


    POTLOK:  cpu time      0.1381: real time      0.1381


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.015478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  179.61 K)
  nose potential ES     =        -0.062427
  nose kinetic   EPS    =         0.048462
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630136 eV

  maximum distance moved by ions :      0.65E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.412 BETA=-1.444
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7923: real time      1.7942


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0000
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3486: real time      0.3487

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1148710E-05  (-0.1174891E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.13919E-04    rms(broyden)= 0.13903E-04
  rms(prec ) = 0.33662E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163138
  -Hartree energ DENC   =       -25.72680928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764826
  PAW double counting   =        17.67837463      -17.71828408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164720 eV

  energy without entropy =       -6.63164720  energy(sigma->0) =       -6.63164720


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




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


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1293: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9344686E-06  (-0.5872110E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79163138
  -Hartree energ DENC   =       -25.72684809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765374
  PAW double counting   =        17.67845043      -17.71836006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786197
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164814 eV

  energy without entropy =       -6.63164814  energy(sigma->0) =       -6.63164814


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4002     alpha+bet : -0.0552

 val. band max:       -9.8589309863   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738932169   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6850377694
 Fermi energy:        -9.7837210877

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1739      0.00000
      3       0.0132      0.00000
      4       0.9108      0.00000
      5       0.9171      0.00000
      6       1.3432      0.00000
      7       1.3621      0.00000
      8       1.3894      0.00000
      9       1.7986      0.00000
     10       2.2476      0.00000
     11       2.2568      0.00000
     12       2.6662      0.00000
     13       2.6876      0.00000
     14       2.7422      0.00000
     15       2.8339      0.00000
     16       2.8526      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.012  -0.002
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.002
 -0.001  -0.002  -0.000   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.006   0.278   0.039
 -0.390   0.057   0.001  -0.041  -0.006
 -0.006   0.001   0.000  -0.001  -0.000
  0.278  -0.041  -0.001   0.029   0.004
  0.039  -0.006  -0.000   0.004   0.001


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


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0836
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.41097    -2.72705    13.92965    -0.04949    -0.35500     2.30622
  Hartree     7.77951     7.73240    10.21488    -0.00723    -0.05185     0.33685
  E(xc)      -5.72010    -5.72437    -5.49954    -0.00067    -0.00482     0.03134
  Local     -14.61775   -14.35865   -28.01235     0.04030     0.28912    -1.87824
  n-local    -4.84097    -4.82842    -5.48893     0.00197     0.01418    -0.09211
  augment     0.24377     0.24445     0.20774     0.00011     0.00078    -0.00512
  Kinetic    19.49102    19.62629    12.49799     0.02132     0.15300    -0.99395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06576    -0.02560    -2.14080     0.00632     0.04540    -0.29501
  in kB      -0.10536    -0.04101    -3.42994     0.01012     0.07274    -0.47266
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.052      -0.040      -3.429       0.002       0.074      -0.480

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.256E+01 -.394E+00 0.184E+02   -.274E+01 0.422E+00 -.197E+02   0.536E+00 -.826E-01 0.385E+01   -.153E-04 0.244E-05 0.825E-05
   -.256E+01 0.394E+00 -.184E+02   0.274E+01 -.422E+00 0.197E+02   -.536E+00 0.826E-01 -.385E+01   0.153E-04 -.244E-05 -.825E-05
 -----------------------------------------------------------------------------------------------
   0.111E-08 0.359E-09 -.834E-09   0.000E+00 0.000E+00 0.000E+00   0.990E-10 0.976E-10 -.185E-09   -.264E-08 -.405E-09 0.969E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94134      5.00903      4.57916         0.350571     -0.053999      2.516018
      5.05866      4.99097      5.42084        -0.350571      0.053999     -2.516018
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164814 eV

  energy  without entropy=       -6.63164814  energy(sigma->0) =       -6.63164814
 d Force = 0.1406694E-05[-0.250E-03, 0.253E-03]  d Energy =-0.8431689E-06 0.225E-05
 d Force = 0.4523983E-05[ 0.197E-02,-0.197E-02]  d Ewald  = 0.4524485E-05-0.502E-09
 


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


    POTLOK:  cpu time      0.1367: real time      0.1367


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.019906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.00 K)
  nose potential ES     =        -0.068916
  nose kinetic   EPS    =         0.050569
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630090 eV

  maximum distance moved by ions :      0.74E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.458
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1400: real time      1.1416


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2609823E-05  (-0.2581590E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.21809E-04    rms(broyden)= 0.21769E-04
  rms(prec ) = 0.53805E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162568
  -Hartree energ DENC   =       -25.72686276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765923
  PAW double counting   =        17.68034530      -17.72025485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784363
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164459 eV

  energy without entropy =       -6.63164459  energy(sigma->0) =       -6.63164459


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0916: real time      0.0917
    --------------------------------------------
      LOOP:  cpu time      0.3238: real time      0.3239

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1770287E-05  (-0.1727633E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.14618E-04    rms(broyden)= 0.14614E-04
  rms(prec ) = 0.41702E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  0.8667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162568
  -Hartree energ DENC   =       -25.72675401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764176
  PAW double counting   =        17.68024052      -17.72014961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164636 eV

  energy without entropy =       -6.63164636  energy(sigma->0) =       -6.63164636


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1884446E-05  (-0.1421586E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.10186E-04    rms(broyden)= 0.10186E-04
  rms(prec ) = 0.30624E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4650
  0.9644  3.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162568
  -Hartree energ DENC   =       -25.72678738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764584
  PAW double counting   =        17.68036136      -17.72027069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790949
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164825 eV

  energy without entropy =       -6.63164825  energy(sigma->0) =       -6.63164825


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3322: real time      0.3324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3435289E-05  (-0.1032129E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.46324E-05    rms(broyden)= 0.46323E-05
  rms(prec ) = 0.65945E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3402
  4.5542  1.0989  1.3675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162568
  -Hartree energ DENC   =       -25.72684626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765323
  PAW double counting   =        17.68054877      -17.72045857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786096
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165168 eV

  energy without entropy =       -6.63165168  energy(sigma->0) =       -6.63165168


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1273643E-06  (-0.7273826E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162568
  -Hartree energ DENC   =       -25.72680690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764722
  PAW double counting   =        17.68043389      -17.72034343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165181 eV

  energy without entropy =       -6.63165181  energy(sigma->0) =       -6.63165181


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3984     alpha+bet : -0.0552

 val. band max:       -9.8589473508   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723467841   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6866005667
 Fermi energy:        -9.7836416755

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1723      0.00000
      3       0.0137      0.00000
      4       0.9106      0.00000
      5       0.9128      0.00000
      6       1.3368      0.00000
      7       1.3705      0.00000
      8       1.3975      0.00000
      9       1.7938      0.00000
     10       2.2630      0.00000
     11       2.2647      0.00000
     12       2.6767      0.00000
     13       2.6821      0.00000
     14       2.7290      0.00000
     15       2.8349      0.00000
     16       2.8688      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.012  -0.002
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.002
 -0.001  -0.002  -0.000   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.007   0.277   0.043
 -0.390   0.057   0.001  -0.041  -0.006
 -0.007   0.001   0.000  -0.001  -0.000
  0.277  -0.041  -0.001   0.029   0.005
  0.043  -0.006  -0.000   0.005   0.001


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


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.32658    -2.72505    13.84326    -0.06238    -0.39752     2.58270
  Hartree     7.79208     7.73269    10.20200    -0.00911    -0.05806     0.37722
  E(xc)      -5.71896    -5.72434    -5.50070    -0.00085    -0.00540     0.03511
  Local     -14.68693   -14.36028   -27.94152     0.05080     0.32375    -2.10340
  n-local    -4.84432    -4.82849    -5.48550     0.00249     0.01588    -0.10315
  augment     0.24358     0.24444     0.20793     0.00014     0.00087    -0.00573
  Kinetic    19.45489    19.62542    12.53495     0.02688     0.17132    -1.11306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07649    -0.02585    -2.12983     0.00797     0.05083    -0.33030
  in kB      -0.12255    -0.04142    -3.41236     0.01276     0.08144    -0.52920
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.054      -0.040      -3.411       0.002       0.083      -0.540

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.287E+01 -.442E+00 0.183E+02   -.308E+01 0.474E+00 -.196E+02   0.602E+00 -.927E-01 0.384E+01   0.166E-05 -.253E-06 0.555E-05
   -.287E+01 0.442E+00 -.183E+02   0.308E+01 -.474E+00 0.196E+02   -.602E+00 0.927E-01 -.384E+01   -.166E-05 0.253E-06 -.555E-05
 -----------------------------------------------------------------------------------------------
   -.343E-10 0.845E-10 0.243E-08   0.000E+00 0.000E+00 0.000E+00   -.124E-09 0.417E-10 0.190E-09   0.136E-09 -.114E-09 -.135E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93414      5.01014      4.58026         0.393678     -0.060629      2.509474
      5.06586      4.98986      5.41974        -0.393678      0.060629     -2.509474
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165181 eV

  energy  without entropy=       -6.63165181  energy(sigma->0) =       -6.63165181
 d Force = 0.1331696E-05[-0.324E-03, 0.326E-03]  d Energy = 0.3673094E-05-0.234E-05
 d Force = 0.5698417E-05[ 0.255E-02,-0.253E-02]  d Ewald  = 0.5699235E-05-0.817E-09
 


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


    POTLOK:  cpu time      0.1371: real time      0.1371


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.025693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.16 K)
  nose potential ES     =        -0.075502
  nose kinetic   EPS    =         0.051419
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630041 eV

  maximum distance moved by ions :      0.84E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.428 BETA=-1.466
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1144: real time      2.1162


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8420054E-05  (-0.3929869E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.25107E-04    rms(broyden)= 0.25053E-04
  rms(prec ) = 0.63680E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161851
  -Hartree energ DENC   =       -25.72665403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763159
  PAW double counting   =        17.68246234      -17.72237133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164326 eV

  energy without entropy =       -6.63164326  energy(sigma->0) =       -6.63164326


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1033
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2347294E-05  (-0.1160211E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.16450E-04    rms(broyden)= 0.16445E-04
  rms(prec ) = 0.49653E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2842
  1.2842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161851
  -Hartree energ DENC   =       -25.72677421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764787
  PAW double counting   =        17.68262253      -17.72253205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791468
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164561 eV

  energy without entropy =       -6.63164561  energy(sigma->0) =       -6.63164561


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3661168E-05  (-0.5020034E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.95837E-05    rms(broyden)= 0.95832E-05
  rms(prec ) = 0.29714E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8659
  1.0868  4.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161851
  -Hartree energ DENC   =       -25.72680434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764948
  PAW double counting   =        17.68259687      -17.72250650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788973
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164927 eV

  energy without entropy =       -6.63164927  energy(sigma->0) =       -6.63164927


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3158432E-05  (-0.1071336E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.26588E-05    rms(broyden)= 0.26587E-05
  rms(prec ) = 0.56444E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5911
  5.0244  1.0273  1.7215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161851
  -Hartree energ DENC   =       -25.72681386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764840
  PAW double counting   =        17.68254992      -17.72245949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165243 eV

  energy without entropy =       -6.63165243  energy(sigma->0) =       -6.63165243


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1289: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2112107E-06  (-0.1701039E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161851
  -Hartree energ DENC   =       -25.72679261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764536
  PAW double counting   =        17.68255785      -17.72246732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165264 eV

  energy without entropy =       -6.63165264  energy(sigma->0) =       -6.63165264


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3997     alpha+bet : -0.0552

 val. band max:       -9.8589504307   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732826189   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6856678119
 Fermi energy:        -9.7836267542

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1733      0.00000
      3       0.0142      0.00000
      4       0.9095      0.00000
      5       0.9102      0.00000
      6       1.3302      0.00000
      7       1.3724      0.00000
      8       1.3983      0.00000
      9       1.8007      0.00000
     10       2.2572      0.00000
     11       2.2620      0.00000
     12       2.6814      0.00000
     13       2.6831      0.00000
     14       2.7212      0.00000
     15       2.8264      0.00000
     16       2.8718      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.012  -0.002
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.002
 -0.001  -0.002  -0.000   0.002  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.008   0.276   0.049
 -0.390   0.057   0.001  -0.041  -0.007
 -0.008   0.001   0.000  -0.001  -0.000
  0.276  -0.041  -0.001   0.029   0.005
  0.049  -0.007  -0.000   0.005   0.001


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0826: real time      0.0826
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.21913    -2.72251    13.73326    -0.07879    -0.44527     2.89319
  Hartree     7.80810     7.73307    10.18561    -0.01151    -0.06503     0.42257
  E(xc)      -5.71751    -5.72430    -5.50218    -0.00107    -0.00605     0.03933
  Local     -14.77500   -14.36236   -27.85135     0.06417     0.36263    -2.35626
  n-local    -4.84858    -4.82859    -5.48113     0.00314     0.01778    -0.11555
  augment     0.24333     0.24444     0.20817     0.00017     0.00099    -0.00642
  Kinetic    19.40891    19.62434    12.58203     0.03395     0.19189    -1.24686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09015    -0.02616    -2.11585     0.01006     0.05695    -0.37001
  in kB      -0.14443    -0.04191    -3.38997     0.01612     0.09124    -0.59283
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.056      -0.040      -3.387       0.003       0.094      -0.608

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.323E+01 -.497E+00 0.182E+02   -.346E+01 0.533E+00 -.196E+02   0.677E+00 -.104E+00 0.382E+01   -.626E-06 0.947E-07 0.243E-05
   -.323E+01 0.497E+00 -.182E+02   0.346E+01 -.533E+00 0.196E+02   -.677E+00 0.104E+00 -.382E+01   0.626E-06 -.948E-07 -.243E-05
 -----------------------------------------------------------------------------------------------
   0.647E-09 0.847E-10 -.236E-08   0.000E+00 0.000E+00 0.000E+00   0.274E-09 0.239E-10 -.346E-09   -.719E-10 -.766E-10 0.205E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92598      5.01139      4.58165         0.442511     -0.068159      2.501127
      5.07402      4.98861      5.41835        -0.442511      0.068159     -2.501127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165264 eV

  energy  without entropy=       -6.63165264  energy(sigma->0) =       -6.63165264
 d Force = 0.8725074E-06[-0.419E-03, 0.421E-03]  d Energy = 0.8306863E-06 0.418E-07
 d Force = 0.7169184E-05[ 0.329E-02,-0.327E-02]  d Ewald  = 0.7170508E-05-0.132E-08
 


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


    POTLOK:  cpu time      0.1368: real time      0.1368


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.033159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.79 K)
  nose potential ES     =        -0.082088
  nose kinetic   EPS    =         0.050595
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629987 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.466
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      2.1140: real time      2.1162


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0690: real time      0.0690
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1607001E-05  (-0.3389170E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.98146E-05    rms(broyden)= 0.94595E-05
  rms(prec ) = 0.24276E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160953
  -Hartree energ DENC   =       -25.72683546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765325
  PAW double counting   =        17.68491312      -17.72482287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165082 eV

  energy without entropy =       -6.63165082  energy(sigma->0) =       -6.63165082


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1284: real time      0.1285

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6947073E-06  (-0.3858023E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160953
  -Hartree energ DENC   =       -25.72682616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765142
  PAW double counting   =        17.68487416      -17.72478380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165152 eV

  energy without entropy =       -6.63165152  energy(sigma->0) =       -6.63165152


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3999     alpha+bet : -0.0552

 val. band max:       -9.8589315482   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733370059   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6855945423
 Fermi energy:        -9.7837160206

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1733      0.00000
      3       0.0129      0.00000
      4       0.9110      0.00000
      5       0.9175      0.00000
      6       1.3437      0.00000
      7       1.3635      0.00000
      8       1.3892      0.00000
      9       1.7976      0.00000
     10       2.2485      0.00000
     11       2.2575      0.00000
     12       2.6687      0.00000
     13       2.6864      0.00000
     14       2.7398      0.00000
     15       2.8373      0.00000
     16       2.8536      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.012  -0.002
  0.000   0.000  -0.343  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.003
 -0.001  -0.002  -0.000   0.003  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.008   0.275   0.055
 -0.390   0.057   0.001  -0.040  -0.008
 -0.008   0.001   0.000  -0.001  -0.000
  0.275  -0.040  -0.001   0.028   0.006
  0.055  -0.008  -0.000   0.006   0.001


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0960: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.08247    -2.71928    13.59336    -0.09967    -0.49863     3.24027
  Hartree     7.82846     7.73356    10.16476    -0.01456    -0.07283     0.47327
  E(xc)      -5.71567    -5.72426    -5.50408    -0.00135    -0.00678     0.04404
  Local     -14.88703   -14.36501   -27.73667     0.08117     0.40610    -2.63894
  n-local    -4.85400    -4.82871    -5.47558     0.00397     0.01992    -0.12941
  augment     0.24300     0.24443     0.20848     0.00021     0.00112    -0.00720
  Kinetic    19.35042    19.62295    12.64190     0.04295     0.21490    -1.39648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10754    -0.02657    -2.09809     0.01272     0.06379    -0.41445
  in kB      -0.17229    -0.04257    -3.36151     0.02038     0.10220    -0.66402
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.    -0.059      -0.040      -3.357       0.003       0.106      -0.686

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.363E+01 -.559E+00 0.182E+02   -.389E+01 0.599E+00 -.195E+02   0.761E+00 -.117E+00 0.381E+01   -.696E-05 0.116E-05 0.847E-05
   -.363E+01 0.559E+00 -.182E+02   0.389E+01 -.599E+00 0.195E+02   -.761E+00 0.117E+00 -.381E+01   0.696E-05 -.116E-05 -.847E-05
 -----------------------------------------------------------------------------------------------
   -.270E-08 -.378E-09 0.505E-09   0.000E+00 0.000E+00 0.000E+00   -.115E-08 -.755E-10 0.779E-09   0.287E-08 0.880E-09 -.583E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91674      5.01281      4.58343         0.497705     -0.076687      2.490463
      5.08326      4.98719      5.41657        -0.497705      0.076687     -2.490463
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165152 eV

  energy  without entropy=       -6.63165152  energy(sigma->0) =       -6.63165152
 d Force = 0.7478824E-06[-0.540E-03, 0.542E-03]  d Energy =-0.1123504E-05 0.187E-05
 d Force = 0.8979312E-05[ 0.424E-02,-0.422E-02]  d Ewald  = 0.8981452E-05-0.214E-08
 


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


    POTLOK:  cpu time      0.1371: real time      0.1372


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.042583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  494.15 K)
  nose potential ES     =        -0.088552
  nose kinetic   EPS    =         0.047681
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629939 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.413 BETA=-1.456
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1317: real time      1.1333


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0954: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3456

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1016951E-05  (-0.6119373E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373253 magnetization 

 Broyden mixing:
  rms(total) = 0.22076E-04    rms(broyden)= 0.21670E-04
  rms(prec ) = 0.36838E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159838
  -Hartree energ DENC   =       -25.72676656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764363
  PAW double counting   =        17.68666680      -17.72657597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165184 eV

  energy without entropy =       -6.63165184  energy(sigma->0) =       -6.63165184


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7018353E-06  (-0.5999144E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159838
  -Hartree energ DENC   =       -25.72659646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761781
  PAW double counting   =        17.68648745      -17.72639595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71805020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165254 eV

  energy without entropy =       -6.63165254  energy(sigma->0) =       -6.63165254


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4029     alpha+bet : -0.0552

 val. band max:       -9.8590250986   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761213380   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6829037606
 Fermi energy:        -9.7838196496

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1761      0.00000
      3       0.0118      0.00000
      4       0.9100      0.00000
      5       0.9199      0.00000
      6       1.3419      0.00000
      7       1.3609      0.00000
      8       1.3857      0.00000
      9       1.7828      0.00000
     10       2.2527      0.00000
     11       2.2534      0.00000
     12       2.6575      0.00000
     13       2.6834      0.00000
     14       2.7459      0.00000
     15       2.8331      0.00000
     16       2.8518      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
 -2.340  -4.032   0.000  -0.006  -0.001
 -4.032  -6.861   0.000  -0.012  -0.003
  0.000   0.000  -0.342  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.003
 -0.001  -0.003  -0.000   0.003  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.010   0.274   0.062
 -0.390   0.057   0.001  -0.040  -0.009
 -0.010   0.001   0.000  -0.001  -0.000
  0.274  -0.040  -0.001   0.028   0.006
  0.062  -0.009  -0.000   0.006   0.001


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


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0829: real time      0.0830
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0959: real time      0.0960
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.90941    -2.71519    13.41619    -0.12610    -0.55779     3.62505
  Hartree     7.85427     7.73418    10.13838    -0.01842    -0.08147     0.52947
  E(xc)      -5.71329    -5.72417    -5.50643    -0.00171    -0.00758     0.04927
  Local     -15.02890   -14.36837   -27.59148     0.10270     0.45428    -2.95232
  n-local    -4.86087    -4.82888    -5.46856     0.00503     0.02228    -0.14477
  augment     0.24260     0.24442     0.20885     0.00028     0.00125    -0.00804
  Kinetic    19.27641    19.62125    12.71775     0.05434     0.24039    -1.56231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12944    -0.02700    -2.07556     0.01610     0.07135    -0.46365
  in kB      -0.20739    -0.04326    -3.32541     0.02580     0.11432    -0.74285
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.14 kB
  Total+kin.    -0.064      -0.040      -3.319       0.004       0.119      -0.774

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.408E+01 -.629E+00 0.181E+02   -.438E+01 0.674E+00 -.194E+02   0.856E+00 -.132E+00 0.379E+01   -.197E-04 0.301E-05 -.521E-04
   -.408E+01 0.629E+00 -.181E+02   0.438E+01 -.674E+00 0.194E+02   -.856E+00 0.132E+00 -.379E+01   0.197E-04 -.302E-05 0.521E-04
 -----------------------------------------------------------------------------------------------
   0.520E-09 0.440E-08 -.742E-08   0.000E+00 0.000E+00 0.000E+00   0.947E-09 0.108E-08 -.178E-08   0.328E-08 -.615E-08 0.523E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90635      5.01441      4.58570         0.559786     -0.086268      2.476937
      5.09365      4.98559      5.41430        -0.559786      0.086268     -2.476937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165254 eV

  energy  without entropy=       -6.63165254  energy(sigma->0) =       -6.63165254
 d Force = 0.1678004E-05[-0.690E-03, 0.693E-03]  d Energy = 0.1024079E-05 0.654E-06
 d Force = 0.1114720E-04[ 0.543E-02,-0.540E-02]  d Ewald  = 0.1115059E-04-0.340E-08
 


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


    POTLOK:  cpu time      0.1359: real time      0.1359


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.054090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  627.68 K)
  nose potential ES     =        -0.094738
  nose kinetic   EPS    =         0.042382
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629919 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.389 BETA=-1.432
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1261: real time      1.1276


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0472: real time      0.0473
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3436

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2165044E-05  (-0.9457317E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.44668E-04    rms(broyden)= 0.44307E-04
  rms(prec ) = 0.65521E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158474
  -Hartree energ DENC   =       -25.72635621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07758407
  PAW double counting   =        17.68782666      -17.72773420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71824548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165401 eV

  energy without entropy =       -6.63165401  energy(sigma->0) =       -6.63165401


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9967105E-06  (-0.3234383E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158474
  -Hartree energ DENC   =       -25.72666045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762929
  PAW double counting   =        17.68833233      -17.72824135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798599
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165500 eV

  energy without entropy =       -6.63165500  energy(sigma->0) =       -6.63165500


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4066     alpha+bet : -0.0552

 val. band max:       -9.8589929927   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1795084237   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6794845689
 Fermi energy:        -9.7838027797

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1795      0.00000
      3       0.0106      0.00000
      4       0.9088      0.00000
      5       0.9218      0.00000
      6       1.3382      0.00000
      7       1.3579      0.00000
      8       1.3816      0.00000
      9       1.7732      0.00000
     10       2.2482      0.00000
     11       2.2490      0.00000
     12       2.6494      0.00000
     13       2.6808      0.00000
     14       2.7494      0.00000
     15       2.8289      0.00000
     16       2.8492      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
 -2.340  -4.032   0.000  -0.006  -0.002
 -4.032  -6.861   0.000  -0.012  -0.003
  0.000   0.000  -0.342  -0.000  -0.000
 -0.006  -0.012  -0.000  -0.330   0.003
 -0.002  -0.003  -0.000   0.003  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.011   0.272   0.069
 -0.390   0.057   0.002  -0.040  -0.010
 -0.011   0.002   0.000  -0.001  -0.000
  0.272  -0.040  -0.001   0.028   0.007
  0.069  -0.010  -0.000   0.007   0.002


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


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0949: real time      0.0949
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69217    -2.71005    13.19381    -0.15928    -0.62251     4.04616
  Hartree     7.88665     7.73495    10.10524    -0.02327    -0.09092     0.59098
  E(xc)      -5.71038    -5.72411    -5.50944    -0.00216    -0.00846     0.05499
  Local     -15.20696   -14.37256   -27.40919     0.12972     0.50699    -3.29528
  n-local    -4.86948    -4.82907    -5.45974     0.00635     0.02486    -0.16159
  augment     0.24215     0.24440     0.20933     0.00036     0.00139    -0.00897
  Kinetic    19.18346    19.61907    12.81291     0.06863     0.26828    -1.74379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15699    -0.02763    -2.04735     0.02035     0.07963    -0.51750
  in kB      -0.25153    -0.04428    -3.28021     0.03261     0.12758    -0.82913
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.13 kB
  Total+kin.    -0.073      -0.040      -3.269       0.005       0.134      -0.873

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E+01 -.706E+00 0.179E+02   -.492E+01 0.758E+00 -.192E+02   0.962E+00 -.148E+00 0.376E+01   -.187E-04 0.298E-05 -.383E-04
   -.459E+01 0.706E+00 -.179E+02   0.492E+01 -.758E+00 0.192E+02   -.962E+00 0.148E+00 -.376E+01   0.187E-04 -.300E-05 0.383E-04
 -----------------------------------------------------------------------------------------------
   -.464E-08 0.147E-07 0.326E-08   0.000E+00 0.000E+00 0.000E+00   -.231E-08 0.451E-08 0.102E-08   -.156E-08 -.110E-07 -.166E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89474      5.01619      4.58856         0.629070     -0.096924      2.459875
      5.10526      4.98381      5.41144        -0.629070      0.096924     -2.459875
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165500 eV

  energy  without entropy=       -6.63165500  energy(sigma->0) =       -6.63165500
 d Force = 0.4169540E-05[-0.868E-03, 0.876E-03]  d Energy = 0.2459919E-05 0.171E-05
 d Force = 0.1363879E-04[ 0.685E-02,-0.682E-02]  d Ewald  = 0.1364402E-04-0.523E-08
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631655  see above
  kinetic energy EKIN   =         0.067459
  kin. lattice  EKIN_LAT=         0.000000  (temperature  782.82 K)
  nose potential ES     =        -0.100456
  nose kinetic   EPS    =         0.034704
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629949 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.351 BETA=-1.394
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1237: real time      1.1253


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3418

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8144114E-05  (-0.1235847E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.38763E-04    rms(broyden)= 0.37929E-04
  rms(prec ) = 0.50273E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156838
  -Hartree energ DENC   =       -25.72709225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769473
  PAW double counting   =        17.68989517      -17.72980677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71760784
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166215 eV

  energy without entropy =       -6.63166215  energy(sigma->0) =       -6.63166215


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3878907E-06  (-0.4727138E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156838
  -Hartree energ DENC   =       -25.72691002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766691
  PAW double counting   =        17.68952130      -17.72943171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166254 eV

  energy without entropy =       -6.63166254  energy(sigma->0) =       -6.63166254


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4051     alpha+bet : -0.0552

 val. band max:       -9.8588819130   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785138901   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803680229
 Fermi energy:        -9.7836648186

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1785      0.00000
      3       0.0114      0.00000
      4       0.9089      0.00000
      5       0.9183      0.00000
      6       1.3357      0.00000
      7       1.3620      0.00000
      8       1.3850      0.00000
      9       1.7807      0.00000
     10       2.2477      0.00000
     11       2.2528      0.00000
     12       2.6610      0.00000
     13       2.6798      0.00000
     14       2.7388      0.00000
     15       2.8298      0.00000
     16       2.8539      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
 -2.340  -4.032   0.000  -0.006  -0.002
 -4.032  -6.861   0.001  -0.012  -0.003
  0.000   0.001  -0.342  -0.001  -0.000
 -0.006  -0.012  -0.001  -0.330   0.003
 -0.002  -0.003  -0.000   0.003  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.012   0.269   0.078
 -0.390   0.057   0.002  -0.040  -0.011
 -0.012   0.002   0.000  -0.001  -0.000
  0.269  -0.040  -0.001   0.027   0.008
  0.078  -0.011  -0.000   0.008   0.002


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


    CHARGE:  cpu time      0.1336: real time      0.1337
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0957: real time      0.0957
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.42332    -2.70370    12.91859    -0.20033    -0.69204     4.49861
  Hartree     7.92668     7.73586    10.06417    -0.02926    -0.10108     0.65704
  E(xc)      -5.70679    -5.72407    -5.51320    -0.00272    -0.00941     0.06114
  Local     -15.42732   -14.37775   -27.18351     0.16315     0.56361    -3.66373
  n-local    -4.88012    -4.82930    -5.44880     0.00799     0.02764    -0.17966
  augment     0.24160     0.24438     0.20993     0.00045     0.00154    -0.00998
  Kinetic    19.06829    19.61622    12.93061     0.08632     0.29824    -1.93872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19124    -0.02861    -2.01246     0.02560     0.08850    -0.57529
  in kB      -0.30640    -0.04584    -3.22431     0.04101     0.14180    -0.92171
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.11 kB
  Total+kin.    -0.089      -0.041      -3.207       0.008       0.151      -0.982

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.515E+01 -.792E+00 0.178E+02   -.552E+01 0.850E+00 -.191E+02   0.108E+01 -.166E+00 0.373E+01   0.102E-04 -.126E-05 0.367E-04
   -.515E+01 0.792E+00 -.178E+02   0.552E+01 -.850E+00 0.191E+02   -.108E+01 0.166E+00 -.373E+01   -.102E-04 0.126E-05 -.367E-04
 -----------------------------------------------------------------------------------------------
   -.156E-09 -.669E-08 -.709E-09   0.000E+00 0.000E+00 0.000E+00   0.180E-08 -.121E-08 -.109E-08   0.104E-07 0.822E-08 0.401E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88194      5.01816      4.59213         0.705549     -0.108638      2.438470
      5.11806      4.98184      5.40787        -0.705549      0.108638     -2.438470
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166254 eV

  energy  without entropy=       -6.63166254  energy(sigma->0) =       -6.63166254
 d Force = 0.6269727E-05[-0.107E-02, 0.108E-02]  d Energy = 0.7535295E-05-0.127E-05
 d Force = 0.1633377E-04[ 0.845E-02,-0.842E-02]  d Ewald  = 0.1635144E-04-0.177E-07
 


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


    POTLOK:  cpu time      0.1353: real time      0.1354


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631663  see above
  kinetic energy EKIN   =         0.081908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  950.49 K)
  nose potential ES     =        -0.105487
  nose kinetic   EPS    =         0.025188
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630054 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.298 BETA=-1.339
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1207: real time      1.1223


--------------------------------------- Ionic step       27  -------------------------------------------




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3399: real time      0.3400

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3421681E-05  (-0.1995441E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.20041E-04    rms(broyden)= 0.17134E-04
  rms(prec ) = 0.35190E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154938
  -Hartree energ DENC   =       -25.72681966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765556
  PAW double counting   =        17.68881910      -17.72872820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782817
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166557 eV

  energy without entropy =       -6.63166557  energy(sigma->0) =       -6.63166557


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8192406E-06  (-0.3530154E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154938
  -Hartree energ DENC   =       -25.72681397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765356
  PAW double counting   =        17.68885937      -17.72876870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166639 eV

  energy without entropy =       -6.63166639  energy(sigma->0) =       -6.63166639


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4019     alpha+bet : -0.0552

 val. band max:       -9.8589162315   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752361185   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6836801130
 Fermi energy:        -9.7836631324

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1752      0.00000
      3       0.0161      0.00000
      4       0.9025      0.00000
      5       0.9096      0.00000
      6       1.3359      0.00000
      7       1.3694      0.00000
      8       1.3903      0.00000
      9       1.8153      0.00000
     10       2.2363      0.00000
     11       2.2538      0.00000
     12       2.6788      0.00000
     13       2.6806      0.00000
     14       2.7213      0.00000
     15       2.8349      0.00000
     16       2.8599      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
 -2.340  -4.032   0.000  -0.006  -0.002
 -4.032  -6.861   0.001  -0.012  -0.004
  0.000   0.001  -0.342  -0.001  -0.000
 -0.006  -0.012  -0.001  -0.331   0.004
 -0.002  -0.004  -0.000   0.004  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.013   0.266   0.087
 -0.390   0.057   0.002  -0.039  -0.013
 -0.013   0.002   0.000  -0.001  -0.000
  0.266  -0.039  -0.001   0.027   0.009
  0.087  -0.013  -0.000   0.009   0.003


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


    CHARGE:  cpu time      0.1408: real time      0.1408
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0893: real time      0.0893
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.09733    -2.69600    12.58488    -0.25009    -0.76491     4.97287
  Hartree     7.97528     7.73703    10.01446    -0.03653    -0.11172     0.72630
  E(xc)      -5.70237    -5.72395    -5.51769    -0.00340    -0.01040     0.06760
  Local     -15.69455   -14.38406   -26.91001     0.20368     0.62296    -4.04997
  n-local    -4.89305    -4.82960    -5.43557     0.00997     0.03055    -0.19860
  augment     0.24088     0.24436     0.21066     0.00054     0.00170    -0.01103
  Kinetic    18.92884    19.61299    13.07346     0.10776     0.32964    -2.14307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23256    -0.02950    -1.97006     0.03194     0.09782    -0.63590
  in kB      -0.37260    -0.04726    -3.15639     0.05117     0.15672    -1.01882
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.10 kB
  Total+kin.    -0.117      -0.041      -3.131       0.012       0.169      -1.099

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.575E+01 -.885E+00 0.176E+02   -.617E+01 0.949E+00 -.189E+02   0.121E+01 -.186E+00 0.369E+01   0.121E-04 -.158E-05 0.356E-05
   -.575E+01 0.885E+00 -.176E+02   0.617E+01 -.949E+00 0.189E+02   -.121E+01 0.186E+00 -.369E+01   -.121E-04 0.160E-05 -.356E-05
 -----------------------------------------------------------------------------------------------
   -.123E-07 -.118E-07 -.125E-07   0.000E+00 0.000E+00 0.000E+00   -.257E-08 -.379E-08 -.109E-08   0.773E-08 0.129E-07 0.470E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86808      5.02029      4.59650         0.788563     -0.121377      2.412418
      5.13192      4.97971      5.40350        -0.788563      0.121377     -2.412418
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166639 eV

  energy  without entropy=       -6.63166639  energy(sigma->0) =       -6.63166639
 d Force = 0.5047575E-05[-0.129E-02, 0.130E-02]  d Energy = 0.3853030E-05 0.119E-05
 d Force = 0.1899674E-04[ 0.101E-01,-0.101E-01]  d Ewald  = 0.1900747E-04-0.107E-07
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631666  see above
  kinetic energy EKIN   =         0.095941
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1113.35 K)
  nose potential ES     =        -0.109593
  nose kinetic   EPS    =         0.015091
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630227 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.231 BETA=-1.269
    WAVPRE:  cpu time      0.0862: real time      0.0862
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.1435: real time      1.1451


--------------------------------------- Ionic step       28  -------------------------------------------




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


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1051
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3431: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1580621E-05  (-0.3068692E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.25550E-04    rms(broyden)= 0.22201E-04
  rms(prec ) = 0.41459E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152808
  -Hartree energ DENC   =       -25.72666859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763106
  PAW double counting   =        17.68727463      -17.72718409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793468
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166715 eV

  energy without entropy =       -6.63166715  energy(sigma->0) =       -6.63166715


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1171339E-05  (-0.2490672E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.98536E-05    rms(broyden)= 0.94678E-05
  rms(prec ) = 0.27537E-04
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152808
  -Hartree energ DENC   =       -25.72680818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765176
  PAW double counting   =        17.68742700      -17.72733705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166832 eV

  energy without entropy =       -6.63166832  energy(sigma->0) =       -6.63166832


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8748712E-06  (-0.3219753E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79152808
  -Hartree energ DENC   =       -25.72680207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765086
  PAW double counting   =        17.68738626      -17.72729616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782261
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166920 eV

  energy without entropy =       -6.63166920  energy(sigma->0) =       -6.63166920


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4071     alpha+bet : -0.0552

 val. band max:       -9.8589113032   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1789621220   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6799491812
 Fermi energy:        -9.7836299493

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1790      0.00000
      3       0.0163      0.00000
      4       0.8996      0.00000
      5       0.9089      0.00000
      6       1.3246      0.00000
      7       1.3665      0.00000
      8       1.3873      0.00000
      9       1.8059      0.00000
     10       2.2295      0.00000
     11       2.2510      0.00000
     12       2.6757      0.00000
     13       2.6797      0.00000
     14       2.7175      0.00000
     15       2.8150      0.00000
     16       2.8647      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
 -2.340  -4.032   0.000  -0.006  -0.002
 -4.032  -6.861   0.001  -0.012  -0.004
  0.000   0.001  -0.342  -0.001  -0.000
 -0.006  -0.012  -0.001  -0.331   0.004
 -0.002  -0.004  -0.000   0.004  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.015   0.263   0.097
 -0.390   0.057   0.002  -0.039  -0.014
 -0.015   0.002   0.000  -0.001  -0.001
  0.263  -0.039  -0.001   0.026   0.010
  0.097  -0.014  -0.001   0.010   0.004


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


    CHARGE:  cpu time      0.1348: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0958: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.71264    -2.68692    12.19108    -0.30881    -0.83894     5.45477
  Hartree     8.03262     7.73838     9.95576    -0.04511    -0.12253     0.79670
  E(xc)      -5.69718    -5.72383    -5.52300    -0.00420    -0.01140     0.07415
  Local     -16.00988   -14.39150   -26.58719     0.25150     0.68325    -4.44245
  n-local    -4.90830    -4.82995    -5.41995     0.01232     0.03351    -0.21784
  augment     0.23997     0.24433     0.21151     0.00068     0.00186    -0.01210
  Kinetic    18.76418    19.60910    13.24200     0.13307     0.36154    -2.35078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28148    -0.03065    -1.92004     0.03945     0.10728    -0.69755
  in kB      -0.45098    -0.04910    -3.07624     0.06321     0.17189    -1.11760
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.08 kB
  Total+kin.    -0.165      -0.042      -3.040       0.019       0.188      -1.219

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.639E+01 -.983E+00 0.174E+02   -.686E+01 0.105E+01 -.186E+02   0.134E+01 -.206E+00 0.364E+01   0.802E-05 -.149E-05 0.140E-04
   -.639E+01 0.983E+00 -.174E+02   0.686E+01 -.105E+01 0.186E+02   -.134E+01 0.206E+00 -.364E+01   -.803E-05 0.148E-05 -.140E-04
 -----------------------------------------------------------------------------------------------
   0.113E-07 0.728E-08 -.449E-09   0.000E+00 0.000E+00 0.000E+00   0.301E-08 0.264E-08 -.166E-08   -.132E-07 -.942E-08 0.300E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85340      5.02255      4.60172         0.876341     -0.134885      2.381264
      5.14660      4.97745      5.39828        -0.876341      0.134885     -2.381264
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166920 eV

  energy  without entropy=       -6.63166920  energy(sigma->0) =       -6.63166920
 d Force = 0.3526083E-05[-0.148E-02, 0.149E-02]  d Energy = 0.2807591E-05 0.718E-06
 d Force = 0.2128007E-04[ 0.116E-01,-0.116E-01]  d Ewald  = 0.2129383E-04-0.138E-07
 


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


    POTLOK:  cpu time      0.1365: real time      0.1366


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631669  see above
  kinetic energy EKIN   =         0.107471
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1247.15 K)
  nose potential ES     =        -0.112543
  nose kinetic   EPS    =         0.006316
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630424 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.151 BETA=-1.186
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.4515: real time      1.4533


--------------------------------------- Ionic step       29  -------------------------------------------




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


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3457

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3796121E-05  (-0.3839050E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.35505E-04    rms(broyden)= 0.32586E-04
  rms(prec ) = 0.51216E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150528
  -Hartree energ DENC   =       -25.72669284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764388
  PAW double counting   =        17.68456710      -17.72447537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167212 eV

  energy without entropy =       -6.63167212  energy(sigma->0) =       -6.63167212


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1325437E-05  (-0.3094557E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.21623E-04    rms(broyden)= 0.21411E-04
  rms(prec ) = 0.38246E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7857
  1.7857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150528
  -Hartree energ DENC   =       -25.72677945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765426
  PAW double counting   =        17.68476869      -17.72467775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167345 eV

  energy without entropy =       -6.63167345  energy(sigma->0) =       -6.63167345


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1015: real time      0.1015
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3216: real time      0.3218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1958492E-05  (-0.1474518E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.81488E-05    rms(broyden)= 0.81208E-05
  rms(prec ) = 0.22190E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8833
  1.0750  2.6916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150528
  -Hartree energ DENC   =       -25.72677976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765100
  PAW double counting   =        17.68483319      -17.72474276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782878
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167540 eV

  energy without entropy =       -6.63167540  energy(sigma->0) =       -6.63167540


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0913: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time      0.3178: real time      0.3179

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1551579E-05  (-0.1573106E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.53466E-05    rms(broyden)= 0.53440E-05
  rms(prec ) = 0.11635E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4607
  1.0402  3.9027  2.4393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150528
  -Hartree energ DENC   =       -25.72676826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764692
  PAW double counting   =        17.68486704      -17.72477686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167696 eV

  energy without entropy =       -6.63167696  energy(sigma->0) =       -6.63167696


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7533787E-06  (-0.1308294E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150528
  -Hartree energ DENC   =       -25.72675836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764527
  PAW double counting   =        17.68485146      -17.72476108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167771 eV

  energy without entropy =       -6.63167771  energy(sigma->0) =       -6.63167771


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3980     alpha+bet : -0.0552

 val. band max:       -9.8589233537   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719635965   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6869597572
 Fermi energy:        -9.7835993462

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1720      0.00000
      3       0.0131      0.00000
      4       0.9108      0.00000
      5       0.9155      0.00000
      6       1.3340      0.00000
      7       1.3704      0.00000
      8       1.4018      0.00000
      9       1.7955      0.00000
     10       2.2637      0.00000
     11       2.2647      0.00000
     12       2.6767      0.00000
     13       2.6829      0.00000
     14       2.7279      0.00000
     15       2.8278      0.00000
     16       2.8719      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
 -2.340  -4.032   0.000  -0.006  -0.002
 -4.032  -6.861   0.001  -0.012  -0.005
  0.000   0.001  -0.342  -0.001  -0.000
 -0.006  -0.012  -0.001  -0.331   0.005
 -0.002  -0.005  -0.000   0.005  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.016   0.259   0.107
 -0.390   0.057   0.002  -0.038  -0.016
 -0.016   0.002   0.000  -0.002  -0.001
  0.259  -0.038  -0.002   0.025   0.010
  0.107  -0.016  -0.001   0.010   0.004


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


    CHARGE:  cpu time      0.1334: real time      0.1334
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.27347    -2.67655    11.74152    -0.37585    -0.91143     5.92672
  Hartree     8.09807     7.73993     9.88876    -0.05490    -0.13312     0.86563
  E(xc)      -5.69124    -5.72368    -5.52907    -0.00511    -0.01239     0.08057
  Local     -16.36987   -14.40000   -26.21868     0.30610     0.74229    -4.82682
  n-local    -4.92570    -4.83036    -5.40212     0.01499     0.03640    -0.23668
  augment     0.23900     0.24430     0.21253     0.00083     0.00202    -0.01316
  Kinetic    18.57624    19.60466    13.43439     0.16196     0.39279    -2.55420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.33723    -0.03194    -1.86291     0.04803     0.11655    -0.75794
  in kB      -0.54030    -0.05118    -2.98472     0.07695     0.18674    -1.21435
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -0.236      -0.044      -2.936       0.030       0.205      -1.336

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.705E+01 -.108E+01 0.171E+02   -.757E+01 0.116E+01 -.183E+02   0.148E+01 -.227E+00 0.359E+01   -.477E-07 -.556E-07 -.517E-07
   -.705E+01 0.108E+01 -.171E+02   0.757E+01 -.116E+01 0.183E+02   -.148E+01 0.227E+00 -.359E+01   0.508E-07 0.545E-07 0.647E-07
 -----------------------------------------------------------------------------------------------
   -.274E-08 0.932E-09 -.157E-07   0.000E+00 0.000E+00 0.000E+00   0.512E-09 0.153E-09 -.189E-08   0.311E-08 -.110E-08 0.130E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83827      5.02487      4.60776         0.966707     -0.148774      2.345153
      5.16173      4.97513      5.39224        -0.966707      0.148774     -2.345153
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167771 eV

  energy  without entropy=       -6.63167771  energy(sigma->0) =       -6.63167771
 d Force = 0.6053180E-05[-0.161E-02, 0.162E-02]  d Energy = 0.8510137E-05-0.246E-05
 d Force = 0.2278888E-04[ 0.127E-01,-0.127E-01]  d Ewald  = 0.2280493E-04-0.160E-07
 


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


    POTLOK:  cpu time      0.1362: real time      0.1362


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631678  see above
  kinetic energy EKIN   =         0.114318
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1326.60 K)
  nose potential ES     =        -0.114149
  nose kinetic   EPS    =         0.000940
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630568 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.065 BETA=-1.098
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.0939: real time      2.0958


--------------------------------------- Ionic step       30  -------------------------------------------




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


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0476: real time      0.0477
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3438

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8358982E-05  (-0.4336195E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.43173E-04    rms(broyden)= 0.40082E-04
  rms(prec ) = 0.48471E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148205
  -Hartree energ DENC   =       -25.72682734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765448
  PAW double counting   =        17.68236932      -17.72228023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777002
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168531 eV

  energy without entropy =       -6.63168531  energy(sigma->0) =       -6.63168531


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1234: real time      0.1235

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3300808E-06  (-0.4765220E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148205
  -Hartree energ DENC   =       -25.72667669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763264
  PAW double counting   =        17.68205570      -17.72196560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790018
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168564 eV

  energy without entropy =       -6.63168564  energy(sigma->0) =       -6.63168564


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4018     alpha+bet : -0.0552

 val. band max:       -9.8589500913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753209075   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6836291838
 Fermi energy:        -9.7837341000

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1753      0.00000
      3       0.0143      0.00000
      4       0.9086      0.00000
      5       0.9099      0.00000
      6       1.3417      0.00000
      7       1.3623      0.00000
      8       1.3898      0.00000
      9       1.8145      0.00000
     10       2.2330      0.00000
     11       2.2557      0.00000
     12       2.6804      0.00000
     13       2.6884      0.00000
     14       2.7145      0.00000
     15       2.8353      0.00000
     16       2.8536      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
 -2.340  -4.032   0.000  -0.006  -0.003
 -4.032  -6.861   0.001  -0.011  -0.005
  0.000   0.001  -0.342  -0.001  -0.000
 -0.006  -0.011  -0.001  -0.332   0.005
 -0.003  -0.005  -0.000   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.018   0.254   0.117
 -0.390   0.057   0.003  -0.037  -0.017
 -0.018   0.003   0.000  -0.002  -0.001
  0.254  -0.037  -0.002   0.024   0.011
  0.117  -0.017  -0.001   0.011   0.005


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


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0826: real time      0.0827
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.20935    -2.66515    11.24728    -0.44953    -0.97957     6.37041
  Hartree     8.17003     7.74163     9.81512    -0.06566    -0.14307     0.93043
  E(xc)      -5.68473    -5.72351    -5.53572    -0.00611    -0.01331     0.08659
  Local     -16.76563   -14.40934   -25.81356     0.36611     0.79778    -5.18816
  n-local    -4.94484    -4.83081    -5.38253     0.01794     0.03912    -0.25439
  augment     0.23799     0.24428     0.21366     0.00100     0.00217    -0.01414
  Kinetic    18.36966    19.59979    13.64588     0.19370     0.42214    -2.74538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39842    -0.03336    -1.80012     0.05745     0.12526    -0.81464
  in kB      -0.63834    -0.05346    -2.88411     0.09204     0.20070    -1.30520
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -0.333      -0.046      -2.824       0.045       0.222      -1.441

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.771E+01 -.119E+01 0.168E+02   -.827E+01 0.127E+01 -.180E+02   0.162E+01 -.249E+00 0.352E+01   -.108E-05 0.271E-06 -.150E-04
   -.771E+01 0.119E+01 -.168E+02   0.827E+01 -.127E+01 0.180E+02   -.162E+01 0.249E+00 -.352E+01   0.106E-05 -.292E-06 0.150E-04
 -----------------------------------------------------------------------------------------------
   0.258E-07 0.240E-07 -.208E-07   0.000E+00 0.000E+00 0.000E+00   0.159E-07 0.813E-08 -.766E-08   -.214E-07 -.205E-07 0.170E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82311      5.02720      4.61452         1.057263     -0.162658      2.304713
      5.17689      4.97280      5.38548        -1.057263      0.162658     -2.304713
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168564 eV

  energy  without entropy=       -6.63168564  energy(sigma->0) =       -6.63168564
 d Force = 0.8788224E-05[-0.167E-02, 0.169E-02]  d Energy = 0.7935684E-05 0.853E-06
 d Force = 0.2320340E-04[ 0.132E-01,-0.131E-01]  d Ewald  = 0.2322997E-04-0.266E-07
 


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


    POTLOK:  cpu time      0.1367: real time      0.1367


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.114987
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1334.36 K)
  nose potential ES     =        -0.114299
  nose kinetic   EPS    =         0.000415
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630582 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-1.009
    WAVPRE:  cpu time      0.0825: real time      0.0825
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1229: real time      1.1244


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0303: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3443677E-05  (-0.4682084E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373274 magnetization 

 Broyden mixing:
  rms(total) = 0.64896E-04    rms(broyden)= 0.62457E-04
  rms(prec ) = 0.79688E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145962
  -Hartree energ DENC   =       -25.72659904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762332
  PAW double counting   =        17.67970109      -17.71961085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168876 eV

  energy without entropy =       -6.63168876  energy(sigma->0) =       -6.63168876


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8369204E-06  (-0.1105868E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373274 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145962
  -Hartree energ DENC   =       -25.72671493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764130
  PAW double counting   =        17.67983798      -17.71974808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785192
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168960 eV

  energy without entropy =       -6.63168960  energy(sigma->0) =       -6.63168960


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4073     alpha+bet : -0.0552

 val. band max:       -9.8589259593   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1803796486   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6785463107
 Fermi energy:        -9.7837449826

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1804      0.00000
      3       0.0147      0.00000
      4       0.9051      0.00000
      5       0.9082      0.00000
      6       1.3355      0.00000
      7       1.3564      0.00000
      8       1.3834      0.00000
      9       1.8145      0.00000
     10       2.2192      0.00000
     11       2.2473      0.00000
     12       2.6779      0.00000
     13       2.6865      0.00000
     14       2.7106      0.00000
     15       2.8266      0.00000
     16       2.8477      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
 -2.340  -4.032   0.000  -0.006  -0.003
 -4.032  -6.861   0.001  -0.011  -0.006
  0.000   0.001  -0.342  -0.001  -0.000
 -0.006  -0.011  -0.001  -0.332   0.005
 -0.003  -0.006  -0.000   0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.019   0.250   0.126
 -0.390   0.057   0.003  -0.037  -0.019
 -0.019   0.003   0.000  -0.002  -0.001
  0.250  -0.037  -0.002   0.023   0.012
  0.126  -0.019  -0.001   0.012   0.006


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


    CHARGE:  cpu time      0.1347: real time      0.1348
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.71940    -2.65311    10.72517    -0.52736    -1.04095     6.77015
  Hartree     8.24604     7.74343     9.73732    -0.07703    -0.15204     0.98881
  E(xc)      -5.67786    -5.72336    -5.54277    -0.00717    -0.01415     0.09201
  Local     -17.18370   -14.41920   -25.38561     0.42949     0.84777    -5.51370
  n-local    -4.96506    -4.83129    -5.36182     0.02105     0.04157    -0.27035
  augment     0.23688     0.24426     0.21484     0.00117     0.00231    -0.01502
  Kinetic    18.15143    19.59466    13.86928     0.22724     0.44859    -2.91761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.46313    -0.03487    -1.73384     0.06740     0.13311    -0.86571
  in kB      -0.74201    -0.05587    -2.77791     0.10799     0.21326    -1.38702
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -0.455      -0.049      -2.708       0.064       0.235      -1.529

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.836E+01 -.128E+01 0.165E+02   -.896E+01 0.138E+01 -.177E+02   0.175E+01 -.269E+00 0.346E+01   0.479E-05 -.177E-06 -.118E-04
   -.836E+01 0.128E+01 -.165E+02   0.896E+01 -.138E+01 0.177E+02   -.175E+01 0.269E+00 -.346E+01   -.480E-05 0.155E-06 0.119E-04
 -----------------------------------------------------------------------------------------------
   0.680E-08 0.333E-07 -.382E-07   0.000E+00 0.000E+00 0.000E+00   0.185E-08 0.916E-08 -.854E-08   -.585E-08 -.225E-07 0.419E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80840      5.02946      4.62178         1.145281     -0.176163      2.261234
      5.19160      4.97054      5.37822        -1.145281      0.176163     -2.261234
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168960 eV

  energy  without entropy=       -6.63168960  energy(sigma->0) =       -6.63168960
 d Force = 0.7600995E-05[-0.163E-02, 0.165E-02]  d Energy = 0.3950516E-05 0.365E-05
 d Force = 0.2240876E-04[ 0.129E-01,-0.128E-01]  d Ewald  = 0.2242453E-04-0.158E-07
 


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


    POTLOK:  cpu time      0.1354: real time      0.1354


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631690  see above
  kinetic energy EKIN   =         0.109321
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1268.61 K)
  nose potential ES     =        -0.112982
  nose kinetic   EPS    =         0.004892
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630458 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.897 BETA=-0.927
    WAVPRE:  cpu time      0.0826: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1221: real time      1.1240


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4680131E-05  (-0.4743154E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.20546E-04    rms(broyden)= 0.14003E-04
  rms(prec ) = 0.37517E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143906
  -Hartree energ DENC   =       -25.72690325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767546
  PAW double counting   =        17.67847939      -17.71838941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169344 eV

  energy without entropy =       -6.63169344  energy(sigma->0) =       -6.63169344


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5667682E-06  (-0.5528296E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143906
  -Hartree energ DENC   =       -25.72689443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767237
  PAW double counting   =        17.67854770      -17.71845785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169401 eV

  energy without entropy =       -6.63169401  energy(sigma->0) =       -6.63169401


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4065     alpha+bet : -0.0552

 val. band max:       -9.8588436408   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1797760519   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6790675889
 Fermi energy:        -9.7836476041

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1798      0.00000
      3       0.0130      0.00000
      4       0.9080      0.00000
      5       0.9110      0.00000
      6       1.3367      0.00000
      7       1.3561      0.00000
      8       1.3839      0.00000
      9       1.8094      0.00000
     10       2.2221      0.00000
     11       2.2488      0.00000
     12       2.6779      0.00000
     13       2.6845      0.00000
     14       2.7148      0.00000
     15       2.8259      0.00000
     16       2.8503      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
 -2.340  -4.032   0.000  -0.005  -0.003
 -4.032  -6.861   0.001  -0.011  -0.006
  0.000   0.001  -0.342  -0.001  -0.000
 -0.005  -0.011  -0.001  -0.333   0.006
 -0.003  -0.006  -0.000   0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.021   0.245   0.136
 -0.390   0.057   0.003  -0.036  -0.020
 -0.021   0.003   0.000  -0.002  -0.001
  0.245  -0.036  -0.002   0.023   0.012
  0.136  -0.020  -0.001   0.012   0.007


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


    CHARGE:  cpu time      0.1334: real time      0.1334
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.23751    -2.64088    10.19481    -0.60641    -1.09399     7.11570
  Hartree     8.32324     7.74523     9.65824    -0.08858    -0.15979     1.03928
  E(xc)      -5.67088    -5.72322    -5.54997    -0.00824    -0.01487     0.09673
  Local     -17.60839   -14.42921   -24.95081     0.49388     0.89097    -5.79512
  n-local    -4.98558    -4.83176    -5.34077     0.02421     0.04369    -0.28415
  augment     0.23570     0.24423     0.21603     0.00134     0.00243    -0.01579
  Kinetic    17.92961    19.58935    14.09623     0.26131     0.47145    -3.06657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52904    -0.03651    -1.66649     0.07751     0.13989    -0.90991
  in kB      -0.84762    -0.05850    -2.67001     0.12419     0.22412    -1.45783
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.08 kB
  Total+kin.    -0.592      -0.052      -2.595       0.085       0.245      -1.596

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.896E+01 -.138E+01 0.162E+02   -.961E+01 0.148E+01 -.173E+02   0.188E+01 -.289E+00 0.339E+01   0.211E-04 -.238E-05 0.211E-04
   -.896E+01 0.138E+01 -.162E+02   0.961E+01 -.148E+01 0.173E+02   -.188E+01 0.289E+00 -.339E+01   -.211E-04 0.252E-05 -.211E-04
 -----------------------------------------------------------------------------------------------
   -.293E-07 -.105E-06 0.263E-08   0.000E+00 0.000E+00 0.000E+00   -.755E-08 -.189E-07 0.176E-08   0.493E-07 0.136E-06 -.876E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79453      5.03159      4.62931         1.228249     -0.188891      2.216105
      5.20547      4.96841      5.37069        -1.228249      0.188891     -2.216105
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169401 eV

  energy  without entropy=       -6.63169401  energy(sigma->0) =       -6.63169401
 d Force = 0.4175987E-05[-0.151E-02, 0.152E-02]  d Energy = 0.4409979E-05-0.234E-06
 d Force = 0.2055169E-04[ 0.119E-01,-0.118E-01]  d Ewald  = 0.2056494E-04-0.132E-07
 


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


    POTLOK:  cpu time      0.1354: real time      0.1354


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631694  see above
  kinetic energy EKIN   =         0.098579
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1143.95 K)
  nose potential ES     =        -0.110290
  nose kinetic   EPS    =         0.013141
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630265 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.826 BETA=-0.856
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1222: real time      1.1238


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3399: real time      0.3400

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3034833E-05  (-0.4459662E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.28800E-04    rms(broyden)= 0.25811E-04
  rms(prec ) = 0.35271E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142107
  -Hartree energ DENC   =       -25.72686913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766827
  PAW double counting   =        17.67821365      -17.71812338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169647 eV

  energy without entropy =       -6.63169647  energy(sigma->0) =       -6.63169647


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2136278E-06  (-0.2558554E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142107
  -Hartree energ DENC   =       -25.72682171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766009
  PAW double counting   =        17.67815955      -17.71806931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169669 eV

  energy without entropy =       -6.63169669  energy(sigma->0) =       -6.63169669


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4029     alpha+bet : -0.0552

 val. band max:       -9.8588664078   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763917467   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6824746611
 Fermi energy:        -9.7836377020

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1764      0.00000
      3       0.0112      0.00000
      4       0.9093      0.00000
      5       0.9205      0.00000
      6       1.3429      0.00000
      7       1.3578      0.00000
      8       1.3872      0.00000
      9       1.7981      0.00000
     10       2.2361      0.00000
     11       2.2542      0.00000
     12       2.6706      0.00000
     13       2.6835      0.00000
     14       2.7307      0.00000
     15       2.8301      0.00000
     16       2.8558      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
 -2.340  -4.032   0.000  -0.005  -0.003
 -4.032  -6.861   0.001  -0.011  -0.006
  0.000   0.001  -0.342  -0.001  -0.001
 -0.005  -0.011  -0.001  -0.333   0.006
 -0.003  -0.006  -0.001   0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.022   0.240   0.144
 -0.390   0.057   0.003  -0.035  -0.021
 -0.022   0.003   0.000  -0.002  -0.001
  0.240  -0.035  -0.002   0.022   0.013
  0.144  -0.021  -0.001   0.013   0.008


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


    CHARGE:  cpu time      0.1348: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0827: real time      0.0827
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.0955: real time      0.0956
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.74528    -2.62890     9.67504    -0.68388    -1.13815     7.40338
  Hartree     8.39892     7.74703     9.58078    -0.09989    -0.16624     1.08131
  E(xc)      -5.66402    -5.72305    -5.55696    -0.00929    -0.01547     0.10063
  Local     -18.02461   -14.43904   -24.52475     0.55697     0.92693    -6.02942
  n-local    -5.00570    -4.83223    -5.32016     0.02730     0.04545    -0.29563
  augment     0.23456     0.24420     0.21716     0.00152     0.00252    -0.01642
  Kinetic    17.71232    19.58424    14.31868     0.29470     0.49048    -3.19057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.59350    -0.03801    -1.60047     0.08742     0.14553    -0.94671
  in kB      -0.95089    -0.06091    -2.56423     0.14007     0.23316    -1.51680
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.09 kB
  Total+kin.    -0.735      -0.056      -2.489       0.107       0.253      -1.644

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+01 -.146E+01 0.158E+02   -.102E+02 0.157E+01 -.170E+02   0.199E+01 -.307E+00 0.332E+01   0.941E-05 -.808E-06 0.408E-05
   -.952E+01 0.146E+01 -.158E+02   0.102E+02 -.157E+01 0.170E+02   -.199E+01 0.307E+00 -.332E+01   -.939E-05 0.828E-06 -.409E-05
 -----------------------------------------------------------------------------------------------
   -.265E-07 -.405E-07 0.853E-08   0.000E+00 0.000E+00 0.000E+00   -.118E-07 -.271E-07 0.431E-08   0.153E-07 0.203E-07 -.111E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78180      5.03354      4.63684         1.304343     -0.200571      2.171036
      5.21820      4.96646      5.36316        -1.304343      0.200571     -2.171036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169669 eV

  energy  without entropy=       -6.63169669  energy(sigma->0) =       -6.63169669
 d Force = 0.2328383E-05[-0.133E-02, 0.133E-02]  d Energy = 0.2681692E-05-0.353E-06
 d Force = 0.1797969E-04[ 0.104E-01,-0.104E-01]  d Ewald  = 0.1798976E-04-0.101E-07
 


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


    POTLOK:  cpu time      0.1354: real time      0.1355


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.084871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  984.88 K)
  nose potential ES     =        -0.106401
  nose kinetic   EPS    =         0.023145
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630081 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.768 BETA=-0.798
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1190: real time      1.1206


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1031
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3442

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3053192E-05  (-0.4303652E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.18543E-04    rms(broyden)= 0.15140E-04
  rms(prec ) = 0.22169E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140596
  -Hartree energ DENC   =       -25.72658987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762160
  PAW double counting   =        17.67849885      -17.71840861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169953 eV

  energy without entropy =       -6.63169953  energy(sigma->0) =       -6.63169953


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2350498E-06  (-0.8063648E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140596
  -Hartree energ DENC   =       -25.72664117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763011
  PAW double counting   =        17.67851810      -17.71842796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787122
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169976 eV

  energy without entropy =       -6.63169976  energy(sigma->0) =       -6.63169976


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3999     alpha+bet : -0.0552

 val. band max:       -9.8589356110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732796465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6856559646
 Fermi energy:        -9.7836539136

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1733      0.00000
      3       0.0102      0.00000
      4       0.9109      0.00000
      5       0.9286      0.00000
      6       1.3431      0.00000
      7       1.3632      0.00000
      8       1.3933      0.00000
      9       1.7723      0.00000
     10       2.2594      0.00000
     11       2.2655      0.00000
     12       2.6579      0.00000
     13       2.6835      0.00000
     14       2.7471      0.00000
     15       2.8318      0.00000
     16       2.8647      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
 -2.340  -4.032   0.001  -0.005  -0.003
 -4.032  -6.861   0.001  -0.011  -0.007
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.011  -0.001  -0.333   0.006
 -0.003  -0.007  -0.001   0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.023   0.235   0.152
 -0.390   0.057   0.003  -0.035  -0.022
 -0.023   0.003   0.000  -0.002  -0.001
  0.235  -0.035  -0.002   0.021   0.013
  0.152  -0.022  -0.001   0.013   0.009


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


    CHARGE:  cpu time      0.1335: real time      0.1335
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.22791    -2.61751     9.18100    -0.75750    -1.17373     7.63530
  Hartree     8.47088     7.74874     9.50716    -0.11065    -0.17144     1.11519
  E(xc)      -5.65747    -5.72287    -5.56361    -0.01030    -0.01595     0.10379
  Local     -18.42026   -14.44838   -24.11980     0.61694     0.95592    -6.21831
  n-local    -5.02485    -4.83270    -5.30058     0.03024     0.04687    -0.30489
  augment     0.23352     0.24417     0.21821     0.00168     0.00260    -0.01693
  Kinetic    17.50579    19.57942    14.53018     0.32643     0.50582    -3.29054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65472    -0.03938    -1.53768     0.09684     0.15008    -0.97640
  in kB      -1.04898    -0.06310    -2.46364     0.15516     0.24046    -1.56436
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.11 kB
  Total+kin.    -0.875      -0.059      -2.393       0.128       0.258      -1.675

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+02 -.154E+01 0.155E+02   -.107E+02 0.165E+01 -.166E+02   0.210E+01 -.323E+00 0.325E+01   -.188E-04 0.256E-05 -.203E-04
   -.100E+02 0.154E+01 -.155E+02   0.107E+02 -.165E+01 0.166E+02   -.210E+01 0.323E+00 -.325E+01   0.188E-04 -.256E-05 0.204E-04
 -----------------------------------------------------------------------------------------------
   0.257E-07 0.437E-07 -.356E-07   0.000E+00 0.000E+00 0.000E+00   0.142E-07 0.269E-07 -.109E-07   -.503E-08 0.116E-08 0.417E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77034      5.03530      4.64414         1.372757     -0.211074      2.127435
      5.22966      4.96470      5.35586        -1.372757      0.211074     -2.127435
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169976 eV

  energy  without entropy=       -6.63169976  energy(sigma->0) =       -6.63169976
 d Force = 0.3246596E-05[-0.112E-02, 0.112E-02]  d Energy = 0.3074614E-05 0.172E-06
 d Force = 0.1510588E-04[ 0.879E-02,-0.876E-02]  d Ewald  = 0.1511291E-04-0.703E-08
 


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


    POTLOK:  cpu time      0.1355: real time      0.1355


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631700  see above
  kinetic energy EKIN   =         0.070364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  816.53 K)
  nose potential ES     =        -0.101537
  nose kinetic   EPS    =         0.032911
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629961 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.724 BETA=-0.754
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1217: real time      1.1232


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1014: real time      0.1014
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3428

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2403596E-05  (-0.3473581E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.23045E-04    rms(broyden)= 0.21634E-04
  rms(prec ) = 0.37107E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139367
  -Hartree energ DENC   =       -25.72682512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766250
  PAW double counting   =        17.67965922      -17.71956992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170193 eV

  energy without entropy =       -6.63170193  energy(sigma->0) =       -6.63170193


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1236: real time      0.1236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4598838E-06  (-0.1117924E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139367
  -Hartree energ DENC   =       -25.72678376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765582
  PAW double counting   =        17.67960071      -17.71951105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774420
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170239 eV

  energy without entropy =       -6.63170239  energy(sigma->0) =       -6.63170239


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:       -9.8588720983   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1779959526   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6808761457
 Fermi energy:        -9.7836164727

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1780      0.00000
      3       0.0112      0.00000
      4       0.9089      0.00000
      5       0.9232      0.00000
      6       1.3328      0.00000
      7       1.3569      0.00000
      8       1.3925      0.00000
      9       1.7732      0.00000
     10       2.2536      0.00000
     11       2.2565      0.00000
     12       2.6624      0.00000
     13       2.6825      0.00000
     14       2.7372      0.00000
     15       2.8176      0.00000
     16       2.8604      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.010  -0.007
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.006
 -0.004  -0.007  -0.001   0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.024   0.230   0.158
 -0.390   0.057   0.004  -0.034  -0.023
 -0.024   0.004   0.000  -0.002  -0.001
  0.230  -0.034  -0.002   0.020   0.014
  0.158  -0.023  -0.001   0.014   0.009


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


    CHARGE:  cpu time      0.1350: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.67553    -2.60695     8.72282    -0.82578    -1.20167     7.81743
  Hartree     8.53758     7.75030     9.43885    -0.12062    -0.17552     1.14178
  E(xc)      -5.65146    -5.72275    -5.56982    -0.01122    -0.01633     0.10626
  Local     -18.78715   -14.45703   -23.74419     0.67254     0.97867    -6.36662
  n-local    -5.04258    -4.83311    -5.28239     0.03297     0.04798    -0.31216
  augment     0.23258     0.24416     0.21920     0.00182     0.00266    -0.01733
  Kinetic    17.31418    19.57484    14.72623     0.35585     0.51785    -3.36901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71158    -0.04080    -1.47955     0.10557     0.15365    -0.99965
  in kB      -1.14008    -0.06537    -2.37050     0.16914     0.24617    -1.60161
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.12 kB
  Total+kin.    -1.004      -0.062      -2.307       0.148       0.260      -1.695

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.105E+02 -.161E+01 0.152E+02   -.112E+02 0.172E+01 -.163E+02   0.219E+01 -.337E+00 0.319E+01   -.730E-06 -.721E-06 0.177E-04
   -.105E+02 0.161E+01 -.152E+02   0.112E+02 -.172E+01 0.163E+02   -.219E+01 0.337E+00 -.319E+01   0.757E-06 0.736E-06 -.177E-04
 -----------------------------------------------------------------------------------------------
   -.421E-07 -.154E-07 0.665E-08   0.000E+00 0.000E+00 0.000E+00   -.108E-07 -.381E-08 0.605E-08   0.272E-07 0.151E-07 -.927E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76021      5.03686      4.65105         1.433307     -0.220369      2.086164
      5.23979      4.96314      5.34895        -1.433307      0.220369     -2.086164
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170239 eV

  energy  without entropy=       -6.63170239  energy(sigma->0) =       -6.63170239
 d Force = 0.4330768E-05[-0.909E-03, 0.918E-03]  d Energy = 0.2628430E-05 0.170E-05
 d Force = 0.1228197E-04[ 0.716E-02,-0.714E-02]  d Ewald  = 0.1228656E-04-0.458E-08
 


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


    POTLOK:  cpu time      0.1363: real time      0.1363


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.056690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  657.85 K)
  nose potential ES     =        -0.095938
  nose kinetic   EPS    =         0.041036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629914 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.692 BETA=-0.723
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1222: real time      1.1238


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0688
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3405: real time      0.3406

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4032272E-05  (-0.2536752E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.11952E-04    rms(broyden)= 0.10414E-04
  rms(prec ) = 0.25056E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138393
  -Hartree energ DENC   =       -25.72668043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764114
  PAW double counting   =        17.68061661      -17.72052596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170596 eV

  energy without entropy =       -6.63170596  energy(sigma->0) =       -6.63170596


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3121207E-06  (-0.9214816E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138393
  -Hartree energ DENC   =       -25.72671752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764614
  PAW double counting   =        17.68070733      -17.72061703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779556
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170627 eV

  energy without entropy =       -6.63170627  energy(sigma->0) =       -6.63170627


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4046     alpha+bet : -0.0552

 val. band max:       -9.8588977787   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775011651   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6813966136
 Fermi energy:        -9.7836416469

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1775      0.00000
      3       0.0129      0.00000
      4       0.9089      0.00000
      5       0.9152      0.00000
      6       1.3330      0.00000
      7       1.3582      0.00000
      8       1.3929      0.00000
      9       1.7920      0.00000
     10       2.2441      0.00000
     11       2.2549      0.00000
     12       2.6736      0.00000
     13       2.6834      0.00000
     14       2.7230      0.00000
     15       2.8181      0.00000
     16       2.8604      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.010  -0.007
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.006
 -0.004  -0.007  -0.001   0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025   0.226   0.164
 -0.390   0.057   0.004  -0.033  -0.024
 -0.025   0.004   0.000  -0.002  -0.002
  0.226  -0.033  -0.002   0.019   0.014
  0.164  -0.024  -0.002   0.014   0.010


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


    CHARGE:  cpu time      0.1388: real time      0.1389
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0862: real time      0.0862
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.08307    -2.59734     8.30565    -0.88794    -1.22316     7.95758
  Hartree     8.59833     7.75174     9.37669    -0.12970    -0.17866     1.16225
  E(xc)      -5.64594    -5.72261    -5.57544    -0.01207    -0.01663     0.10817
  Local     -19.12123   -14.46492   -23.40224     0.72317     0.99617    -6.48076
  n-local    -5.05875    -4.83350    -5.26586     0.03545     0.04884    -0.31775
  augment     0.23170     0.24414     0.22011     0.00197     0.00271    -0.01765
  Kinetic    17.13980    19.57076    14.90478     0.38264     0.52711    -3.42940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76327    -0.04198    -1.42656     0.11353     0.15640    -1.01757
  in kB      -1.22290    -0.06725    -2.28560     0.18189     0.25057    -1.63032
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.14 kB
  Total+kin.    -1.118      -0.065      -2.231       0.166       0.262      -1.706

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+02 -.167E+01 0.149E+02   -.116E+02 0.179E+01 -.160E+02   0.227E+01 -.349E+00 0.313E+01   -.119E-04 0.125E-05 -.291E-05
   -.108E+02 0.167E+01 -.149E+02   0.116E+02 -.179E+01 0.160E+02   -.227E+01 0.349E+00 -.313E+01   0.119E-04 -.127E-05 0.291E-05
 -----------------------------------------------------------------------------------------------
   0.345E-07 0.370E-08 0.135E-07   0.000E+00 0.000E+00 0.000E+00   0.624E-08 -.842E-10 -.148E-08   -.343E-07 -.149E-07 -.207E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75134      5.03822      4.65746         1.486445     -0.228510      2.047899
      5.24866      4.96178      5.34254        -1.486445      0.228510     -2.047899
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170627 eV

  energy  without entropy=       -6.63170627  energy(sigma->0) =       -6.63170627
 d Force = 0.3577736E-05[-0.724E-03, 0.731E-03]  d Energy = 0.3884509E-05-0.307E-06
 d Force = 0.9736121E-05[ 0.570E-02,-0.568E-02]  d Ewald  = 0.9738953E-05-0.283E-08
 


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


    POTLOK:  cpu time      0.1387: real time      0.1388


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.044769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.52 K)
  nose potential ES     =        -0.089828
  nose kinetic   EPS    =         0.046839
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629926 eV

  maximum distance moved by ions :      0.98E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.671 BETA=-0.701
    WAVPRE:  cpu time      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1393: real time      1.1409


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3485: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3040336E-05  (-0.1794939E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.14971E-04    rms(broyden)= 0.14429E-04
  rms(prec ) = 0.18722E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137635
  -Hartree energ DENC   =       -25.72684103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766310
  PAW double counting   =        17.68219076      -17.72210177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170900 eV

  energy without entropy =       -6.63170900  energy(sigma->0) =       -6.63170900


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1461892E-06  (-0.1018869E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137635
  -Hartree energ DENC   =       -25.72678170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765437
  PAW double counting   =        17.68206263      -17.72197320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170915 eV

  energy without entropy =       -6.63170915  energy(sigma->0) =       -6.63170915


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4009     alpha+bet : -0.0552

 val. band max:       -9.8588670226   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738710930   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6849959297
 Fermi energy:        -9.7836085673

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1739      0.00000
      3       0.0139      0.00000
      4       0.9095      0.00000
      5       0.9107      0.00000
      6       1.3421      0.00000
      7       1.3649      0.00000
      8       1.3895      0.00000
      9       1.8194      0.00000
     10       2.2288      0.00000
     11       2.2581      0.00000
     12       2.6786      0.00000
     13       2.6922      0.00000
     14       2.7128      0.00000
     15       2.8354      0.00000
     16       2.8609      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.010  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.334   0.006
 -0.004  -0.008  -0.001   0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026   0.222   0.169
 -0.390   0.057   0.004  -0.033  -0.025
 -0.026   0.004   0.000  -0.002  -0.002
  0.222  -0.033  -0.002   0.019   0.014
  0.169  -0.025  -0.002   0.014   0.011


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


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0968: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.44934    -2.58870     7.93073    -0.94380    -1.23943     8.06374
  Hartree     8.65290     7.75302     9.32081    -0.13786    -0.18103     1.17775
  E(xc)      -5.64101    -5.72250    -5.58051    -0.01283    -0.01685     0.10962
  Local     -19.42145   -14.47200   -23.09490     0.76867     1.00942    -6.56721
  n-local    -5.07326    -4.83384    -5.25098     0.03769     0.04949    -0.32199
  augment     0.23087     0.24412     0.22093     0.00210     0.00275    -0.01788
  Kinetic    16.98304    19.56703    15.06519     0.40671     0.53412    -3.47514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80981    -0.04313    -1.37899     0.12068     0.15847    -1.03112
  in kB      -1.29747    -0.06910    -2.20939     0.19335     0.25390    -1.65203
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.    -1.219      -0.067      -2.164       0.181       0.263      -1.712

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.172E+01 0.147E+02   -.120E+02 0.184E+01 -.157E+02   0.234E+01 -.360E+00 0.308E+01   0.110E-04 -.170E-05 0.112E-04
   -.112E+02 0.172E+01 -.147E+02   0.120E+02 -.184E+01 0.157E+02   -.234E+01 0.360E+00 -.308E+01   -.110E-04 0.171E-05 -.112E-04
 -----------------------------------------------------------------------------------------------
   -.527E-07 0.125E-07 -.333E-07   0.000E+00 0.000E+00 0.000E+00   -.822E-08 0.436E-08 -.115E-09   0.469E-07 0.130E-07 0.192E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74364      5.03940      4.66333         1.532614     -0.235582      2.012844
      5.25636      4.96060      5.33667        -1.532614      0.235582     -2.012844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170915 eV

  energy  without entropy=       -6.63170915  energy(sigma->0) =       -6.63170915
 d Force = 0.1955179E-05[-0.568E-03, 0.572E-03]  d Energy = 0.2874405E-05-0.919E-06
 d Force = 0.7573842E-05[ 0.446E-02,-0.445E-02]  d Ewald  = 0.7575522E-05-0.168E-08
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.034919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.22 K)
  nose potential ES     =        -0.083404
  nose kinetic   EPS    =         0.050225
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629969 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.689
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1374: real time      1.1396


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4197017E-06  (-0.1455765E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373274 magnetization 

 Broyden mixing:
  rms(total) = 0.14496E-04    rms(broyden)= 0.14217E-04
  rms(prec ) = 0.28188E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137054
  -Hartree energ DENC   =       -25.72670184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764438
  PAW double counting   =        17.68298050      -17.72289039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170858 eV

  energy without entropy =       -6.63170858  energy(sigma->0) =       -6.63170858


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1297: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3095268E-06  (-0.4058833E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373274 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137054
  -Hartree energ DENC   =       -25.72677473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765502
  PAW double counting   =        17.68309528      -17.72300557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170889 eV

  energy without entropy =       -6.63170889  energy(sigma->0) =       -6.63170889


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:       -9.8588679372   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778576207   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6810103164
 Fermi energy:        -9.7836484109

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1779      0.00000
      3       0.0127      0.00000
      4       0.9089      0.00000
      5       0.9136      0.00000
      6       1.3421      0.00000
      7       1.3550      0.00000
      8       1.3852      0.00000
      9       1.8070      0.00000
     10       2.2265      0.00000
     11       2.2506      0.00000
     12       2.6763      0.00000
     13       2.6854      0.00000
     14       2.7176      0.00000
     15       2.8279      0.00000
     16       2.8543      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.010  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.335   0.006
 -0.004  -0.008  -0.001   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027   0.219   0.174
 -0.390   0.057   0.004  -0.032  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.219  -0.032  -0.002   0.018   0.014
  0.174  -0.026  -0.002   0.014   0.011


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.77580    -2.58100     7.59657    -0.99359    -1.25160     8.14320
  Hartree     8.70156     7.75417     9.27102    -0.14513    -0.18281     1.18936
  E(xc)      -5.63660    -5.72240    -5.58502    -0.01350    -0.01701     0.11069
  Local     -19.68904   -14.47831   -22.82100     0.80921     1.01933    -6.63193
  n-local    -5.08621    -4.83415    -5.23773     0.03967     0.04998    -0.32516
  augment     0.23013     0.24411     0.22168     0.00221     0.00278    -0.01806
  Kinetic    16.84337    19.56375    15.20819     0.42817     0.53936    -3.50940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.85126    -0.04409    -1.33655     0.12705     0.16004    -1.04129
  in kB      -1.36387    -0.07063    -2.14140     0.20355     0.25641    -1.66833
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -1.305      -0.069      -2.104       0.194       0.264      -1.716

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.176E+01 0.145E+02   -.123E+02 0.189E+01 -.155E+02   0.240E+01 -.370E+00 0.303E+01   0.100E-04 -.904E-06 -.278E-06
   -.115E+02 0.176E+01 -.145E+02   0.123E+02 -.189E+01 0.155E+02   -.240E+01 0.370E+00 -.303E+01   -.100E-04 0.895E-06 0.252E-06
 -----------------------------------------------------------------------------------------------
   0.254E-07 -.909E-08 0.312E-07   0.000E+00 0.000E+00 0.000E+00   0.372E-08 -.359E-08 0.156E-08   -.167E-07 -.910E-08 -.266E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73696      5.04043      4.66864         1.572603     -0.241705      1.981096
      5.26304      4.95957      5.33136        -1.572603      0.241705     -1.981096
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170889 eV

  energy  without entropy=       -6.63170889  energy(sigma->0) =       -6.63170889
 d Force = 0.1037464E-05[-0.441E-03, 0.443E-03]  d Energy =-0.2563641E-06 0.129E-05
 d Force = 0.5811804E-05[ 0.346E-02,-0.345E-02]  d Ewald  = 0.5812778E-05-0.974E-09
 


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


    POTLOK:  cpu time      0.1386: real time      0.1386


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.027072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.15 K)
  nose potential ES     =        -0.076829
  nose kinetic   EPS    =         0.051445
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630022 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.683
    WAVPRE:  cpu time      0.0838: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1436: real time      1.1452


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0696
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3506: real time      0.3506

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3643077E-06  (-0.1198075E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.12426E-04    rms(broyden)= 0.12264E-04
  rms(prec ) = 0.35834E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136613
  -Hartree energ DENC   =       -25.72679405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765940
  PAW double counting   =        17.68400766      -17.72391800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170822 eV

  energy without entropy =       -6.63170822  energy(sigma->0) =       -6.63170822


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4752616E-06  (-0.5314469E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136613
  -Hartree energ DENC   =       -25.72673918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765064
  PAW double counting   =        17.68393722      -17.72384736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170869 eV

  energy without entropy =       -6.63170869  energy(sigma->0) =       -6.63170869


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4077     alpha+bet : -0.0552

 val. band max:       -9.8588812850   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1805314856   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6783497994
 Fermi energy:        -9.7836759411

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1805      0.00000
      3       0.0115      0.00000
      4       0.9080      0.00000
      5       0.9180      0.00000
      6       1.3369      0.00000
      7       1.3515      0.00000
      8       1.3838      0.00000
      9       1.7935      0.00000
     10       2.2303      0.00000
     11       2.2473      0.00000
     12       2.6705      0.00000
     13       2.6823      0.00000
     14       2.7247      0.00000
     15       2.8206      0.00000
     16       2.8519      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.010  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.335   0.006
 -0.004  -0.008  -0.001   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027   0.216   0.177
 -0.390   0.057   0.004  -0.032  -0.026
 -0.027   0.004   0.000  -0.002  -0.002
  0.216  -0.032  -0.002   0.018   0.014
  0.177  -0.026  -0.002   0.014   0.012


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


    CHARGE:  cpu time      0.1367: real time      0.1368
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.06544    -2.57417     7.30010    -1.03776    -1.26061     8.20209
  Hartree     8.74472     7.75519     9.22683    -0.15158    -0.18413     1.19796
  E(xc)      -5.63269    -5.72230    -5.58902    -0.01411    -0.01714     0.11150
  Local     -19.92646   -14.48391   -22.57798     0.84519     1.02668    -6.67989
  n-local    -5.09769    -4.83442    -5.22597     0.04144     0.05034    -0.32751
  augment     0.22946     0.24409     0.22235     0.00231     0.00280    -0.01819
  Kinetic    16.71942    19.56082    15.33507     0.44720     0.54325    -3.53478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.88806    -0.04496    -1.29888     0.13269     0.16119    -1.04882
  in kB      -1.42283    -0.07203    -2.08104     0.21260     0.25826    -1.68040
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -1.378      -0.071      -2.051       0.206       0.264      -1.717

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+02 -.180E+01 0.142E+02   -.126E+02 0.193E+01 -.153E+02   0.246E+01 -.378E+00 0.299E+01   0.569E-05 0.161E-06 -.103E-04
   -.117E+02 0.180E+01 -.142E+02   0.126E+02 -.193E+01 0.153E+02   -.246E+01 0.378E+00 -.299E+01   -.569E-05 -.175E-06 0.103E-04
 -----------------------------------------------------------------------------------------------
   0.630E-08 0.180E-07 -.314E-08   0.000E+00 0.000E+00 0.000E+00   0.135E-08 0.680E-08 -.269E-08   -.151E-08 -.145E-07 0.592E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73117      5.04132      4.67343         1.607195     -0.247010      1.952465
      5.26883      4.95868      5.32657        -1.607195      0.247010     -1.952465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170869 eV

  energy  without entropy=       -6.63170869  energy(sigma->0) =       -6.63170869
 d Force = 0.8228484E-06[-0.341E-03, 0.343E-03]  d Energy =-0.1985728E-06 0.102E-05
 d Force = 0.4415770E-05[ 0.268E-02,-0.267E-02]  d Ewald  = 0.4416321E-05-0.551E-09
 


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


    POTLOK:  cpu time      0.1373: real time      0.1373


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.020967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.31 K)
  nose potential ES     =        -0.070232
  nose kinetic   EPS    =         0.050901
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630073 eV

  maximum distance moved by ions :      0.67E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.655 BETA=-0.682
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1401: real time      1.1418


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3483

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2117835E-05  (-0.1022983E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.72375E-05    rms(broyden)= 0.71073E-05
  rms(prec ) = 0.23475E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136279
  -Hartree energ DENC   =       -25.72670709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764526
  PAW double counting   =        17.68474021      -17.72465029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778765
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171034 eV

  energy without entropy =       -6.63171034  energy(sigma->0) =       -6.63171034


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2824035E-06  (-0.5359482E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136279
  -Hartree energ DENC   =       -25.72673481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764912
  PAW double counting   =        17.68476262      -17.72467283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171062 eV

  energy without entropy =       -6.63171062  energy(sigma->0) =       -6.63171062


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8588819659   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778729058   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6810090600
 Fermi energy:        -9.7836573683

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1779      0.00000
      3       0.0105      0.00000
      4       0.9091      0.00000
      5       0.9237      0.00000
      6       1.3406      0.00000
      7       1.3544      0.00000
      8       1.3875      0.00000
      9       1.7840      0.00000
     10       2.2437      0.00000
     11       2.2527      0.00000
     12       2.6636      0.00000
     13       2.6830      0.00000
     14       2.7352      0.00000
     15       2.8241      0.00000
     16       2.8551      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.010  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.010  -0.001  -0.335   0.006
 -0.004  -0.008  -0.001   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.028   0.213   0.181
 -0.390   0.057   0.004  -0.031  -0.027
 -0.028   0.004   0.000  -0.002  -0.002
  0.213  -0.031  -0.002   0.017   0.014
  0.181  -0.027  -0.002   0.014   0.012


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


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.32202    -2.56812     7.03746    -1.07688    -1.26723     8.24533
  Hartree     8.78297     7.75610     9.18769    -0.15730    -0.18509     1.20428
  E(xc)      -5.62922    -5.72222    -5.59257    -0.01464    -0.01723     0.11208
  Local     -20.13679   -14.48887   -22.36269     0.87705     1.03207    -6.71511
  n-local    -5.10787    -4.83467    -5.21556     0.04300     0.05060    -0.32924
  augment     0.22889     0.24408     0.22295     0.00239     0.00282    -0.01828
  Kinetic    16.60960    19.55824    15.44748     0.46407     0.54610    -3.55343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.92066    -0.04572    -1.26549     0.13769     0.16204    -1.05437
  in kB      -1.47506    -0.07325    -2.02754     0.22061     0.25962    -1.68928
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -1.442      -0.072      -2.003       0.215       0.264      -1.718

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+02 -.184E+01 0.141E+02   -.128E+02 0.197E+01 -.151E+02   0.250E+01 -.385E+00 0.295E+01   0.111E-05 0.573E-06 -.934E-05
   -.119E+02 0.184E+01 -.141E+02   0.128E+02 -.197E+01 0.151E+02   -.250E+01 0.385E+00 -.295E+01   -.112E-05 -.571E-06 0.934E-05
 -----------------------------------------------------------------------------------------------
   -.109E-07 -.541E-08 -.607E-08   0.000E+00 0.000E+00 0.000E+00   -.973E-09 -.378E-08 0.228E-08   -.347E-08 0.170E-08 -.135E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72614      5.04209      4.67773         1.637223     -0.251623      1.926739
      5.27386      4.95791      5.32227        -1.637223      0.251623     -1.926739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171062 eV

  energy  without entropy=       -6.63171062  energy(sigma->0) =       -6.63171062
 d Force = 0.8088630E-06[-0.264E-03, 0.266E-03]  d Energy = 0.1924977E-05-0.112E-05
 d Force = 0.3329835E-05[ 0.208E-02,-0.207E-02]  d Ewald  = 0.3339927E-05-0.101E-07
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631711  see above
  kinetic energy EKIN   =         0.016287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.00 K)
  nose potential ES     =        -0.063714
  nose kinetic   EPS    =         0.049018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630119 eV

  maximum distance moved by ions :      0.59E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.660 BETA=-0.685
    WAVPRE:  cpu time      0.0837: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1424: real time      1.1438


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1039
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2103903E-05  (-0.9781517E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.39316E-05    rms(broyden)= 0.38239E-05
  rms(prec ) = 0.90312E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136029
  -Hartree energ DENC   =       -25.72677738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765457
  PAW double counting   =        17.68535017      -17.72526065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171244 eV

  energy without entropy =       -6.63171244  energy(sigma->0) =       -6.63171244


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9153877E-07  (-0.1176389E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136029
  -Hartree energ DENC   =       -25.72676078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765199
  PAW double counting   =        17.68532525      -17.72523563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171253 eV

  energy without entropy =       -6.63171253  energy(sigma->0) =       -6.63171253


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3984     alpha+bet : -0.0552

 val. band max:       -9.8588700384   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722785886   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6865914498
 Fermi energy:        -9.7835974529

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1723      0.00000
      3       0.0106      0.00000
      4       0.9110      0.00000
      5       0.9259      0.00000
      6       1.3481      0.00000
      7       1.3604      0.00000
      8       1.3968      0.00000
      9       1.7828      0.00000
     10       2.2617      0.00000
     11       2.2631      0.00000
     12       2.6632      0.00000
     13       2.6840      0.00000
     14       2.7405      0.00000
     15       2.8359      0.00000
     16       2.8633      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.009  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.006
 -0.004  -0.008  -0.001   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.028   0.210   0.184
 -0.390   0.057   0.004  -0.031  -0.027
 -0.028   0.004   0.000  -0.002  -0.002
  0.210  -0.031  -0.002   0.017   0.015
  0.184  -0.027  -0.002   0.015   0.013


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0845
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.54947    -2.56276     6.80465    -1.11157    -1.27203     8.27676
  Hartree     8.81687     7.75689     9.15298    -0.16236    -0.18580     1.20887
  E(xc)      -5.62615    -5.72215    -5.59571    -0.01511    -0.01729     0.11251
  Local     -20.32323   -14.49327   -22.17184     0.90530     1.03598    -6.74071
  n-local    -5.11688    -4.83488    -5.20632     0.04439     0.05079    -0.33049
  augment     0.22839     0.24407     0.22348     0.00247     0.00283    -0.01836
  Kinetic    16.51223    19.55593    15.54713     0.47901     0.54817    -3.56697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.94957    -0.04642    -1.23590     0.14213     0.16265    -1.05838
  in kB      -1.52139    -0.07437    -1.98012     0.22771     0.26060    -1.69571
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.496      -0.074      -1.960       0.224       0.264      -1.718

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+02 -.186E+01 0.139E+02   -.130E+02 0.200E+01 -.149E+02   0.254E+01 -.391E+00 0.291E+01   0.135E-05 -.408E-06 0.480E-05
   -.121E+02 0.186E+01 -.139E+02   0.130E+02 -.200E+01 0.149E+02   -.254E+01 0.391E+00 -.291E+01   -.136E-05 0.399E-06 -.481E-05
 -----------------------------------------------------------------------------------------------
   0.223E-07 0.254E-09 0.189E-07   0.000E+00 0.000E+00 0.000E+00   0.249E-08 -.308E-09 -.722E-09   -.509E-08 -.920E-08 -.111E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72177      5.04276      4.68159         1.663366     -0.255642      1.903612
      5.27823      4.95724      5.31841        -1.663366      0.255642     -1.903612
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171253 eV

  energy  without entropy=       -6.63171253  energy(sigma->0) =       -6.63171253
 d Force = 0.7371492E-06[-0.206E-03, 0.207E-03]  d Energy = 0.1913039E-05-0.118E-05
 d Force = 0.2494690E-05[ 0.162E-02,-0.161E-02]  d Ewald  = 0.2494860E-05-0.170E-09
 


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


    POTLOK:  cpu time      0.1367: real time      0.1367


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631713  see above
  kinetic energy EKIN   =         0.012728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  147.70 K)
  nose potential ES     =        -0.057352
  nose kinetic   EPS    =         0.046180
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630157 eV

  maximum distance moved by ions :      0.52E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.669 BETA=-0.691
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1367: real time      1.1383


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0693
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3506: real time      0.3508

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1201448E-05  (-0.7257134E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.65693E-05    rms(broyden)= 0.65371E-05
  rms(prec ) = 0.26965E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135843
  -Hartree energ DENC   =       -25.72671641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764682
  PAW double counting   =        17.68572422      -17.72563425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171124 eV

  energy without entropy =       -6.63171124  energy(sigma->0) =       -6.63171124


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3379116E-06  (-0.1969692E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135843
  -Hartree energ DENC   =       -25.72673032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764861
  PAW double counting   =        17.68574993      -17.72566005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776460
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171158 eV

  energy without entropy =       -6.63171158  energy(sigma->0) =       -6.63171158


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:       -9.8588823013   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778278619   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6810544394
 Fermi energy:        -9.7836367712

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1778      0.00000
      3       0.0119      0.00000
      4       0.9089      0.00000
      5       0.9188      0.00000
      6       1.3362      0.00000
      7       1.3554      0.00000
      8       1.3919      0.00000
      9       1.7895      0.00000
     10       2.2420      0.00000
     11       2.2545      0.00000
     12       2.6697      0.00000
     13       2.6835      0.00000
     14       2.7273      0.00000
     15       2.8201      0.00000
     16       2.8587      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.009  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.006
 -0.004  -0.008  -0.001   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.029   0.208   0.186
 -0.390   0.057   0.004  -0.031  -0.027
 -0.029   0.004   0.000  -0.002  -0.002
  0.208  -0.031  -0.002   0.016   0.015
  0.186  -0.027  -0.002   0.015   0.013


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.75158    -2.55799     6.59777    -1.14238    -1.27548     8.29932
  Hartree     8.84700     7.75761     9.12215    -0.16686    -0.18630     1.21217
  E(xc)      -5.62342    -5.72208    -5.59850    -0.01553    -0.01734     0.11282
  Local     -20.48892   -14.49718   -22.00226     0.93040     1.03879    -6.75908
  n-local    -5.12490    -4.83507    -5.19812     0.04562     0.05093    -0.33139
  augment     0.22795     0.24406     0.22394     0.00253     0.00284    -0.01841
  Kinetic    16.42574    19.55391    15.63568     0.49229     0.54965    -3.57668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.97523    -0.04700    -1.20959     0.14607     0.16309    -1.06127
  in kB      -1.56249    -0.07531    -1.93798     0.23403     0.26130    -1.70034
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.543      -0.075      -1.922       0.231       0.264      -1.718

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+02 -.189E+01 0.137E+02   -.132E+02 0.203E+01 -.147E+02   0.258E+01 -.396E+00 0.288E+01   -.102E-04 0.707E-06 0.263E-05
   -.123E+02 0.189E+01 -.137E+02   0.132E+02 -.203E+01 0.147E+02   -.258E+01 0.396E+00 -.288E+01   0.103E-04 -.701E-06 -.260E-05
 -----------------------------------------------------------------------------------------------
   -.501E-07 0.570E-08 -.385E-07   0.000E+00 0.000E+00 0.000E+00   -.622E-08 0.998E-09 -.180E-08   0.338E-07 0.549E-08 0.299E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71793      5.04335      4.68507         1.686267     -0.259163      1.882829
      5.28207      4.95665      5.31493        -1.686267      0.259163     -1.882829
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171158 eV

  energy  without entropy=       -6.63171158  energy(sigma->0) =       -6.63171158
 d Force = 0.6141217E-06[-0.161E-03, 0.163E-03]  d Energy =-0.9550753E-06 0.157E-05
 d Force = 0.1856400E-05[ 0.127E-02,-0.127E-02]  d Ewald  = 0.1856489E-05-0.889E-10
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631712  see above
  kinetic energy EKIN   =         0.010029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.39 K)
  nose potential ES     =        -0.051205
  nose kinetic   EPS    =         0.042704
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630184 eV

  maximum distance moved by ions :      0.46E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.680 BETA=-0.700
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1405: real time      1.1421


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3494: real time      0.3495

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2000818E-05  (-0.3192147E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.14167E-04    rms(broyden)= 0.14159E-04
  rms(prec ) = 0.19462E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135706
  -Hartree energ DENC   =       -25.72690369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767357
  PAW double counting   =        17.68633557      -17.72624700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71761517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171324 eV

  energy without entropy =       -6.63171324  energy(sigma->0) =       -6.63171324


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9690289E-07  (-0.1077602E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135706
  -Hartree energ DENC   =       -25.72683332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766308
  PAW double counting   =        17.68621813      -17.72612901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767571
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171334 eV

  energy without entropy =       -6.63171334  energy(sigma->0) =       -6.63171334


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4006     alpha+bet : -0.0552

 val. band max:       -9.8588378538   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736993377   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6851385162
 Fermi energy:        -9.7835792898

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1737      0.00000
      3       0.0122      0.00000
      4       0.9104      0.00000
      5       0.9171      0.00000
      6       1.3494      0.00000
      7       1.3598      0.00000
      8       1.3880      0.00000
      9       1.8074      0.00000
     10       2.2351      0.00000
     11       2.2561      0.00000
     12       2.6752      0.00000
     13       2.6853      0.00000
     14       2.7237      0.00000
     15       2.8367      0.00000
     16       2.8609      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.009  -0.008
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.335   0.006
 -0.004  -0.008  -0.001   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.029   0.206   0.188
 -0.390   0.057   0.004  -0.030  -0.028
 -0.029   0.004   0.000  -0.002  -0.002
  0.206  -0.030  -0.002   0.016   0.015
  0.188  -0.028  -0.002   0.015   0.013


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


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0970: real time      0.0970
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.93185    -2.55374     6.41324    -1.16987    -1.27790     8.31521
  Hartree     8.87385     7.75823     9.09464    -0.17088    -0.18665     1.21449
  E(xc)      -5.62100    -5.72204    -5.60101    -0.01590    -0.01737     0.11304
  Local     -20.63667   -14.50066   -21.85098     0.95278     1.04075    -6.77201
  n-local    -5.13204    -4.83524    -5.19079     0.04671     0.05103    -0.33203
  augment     0.22755     0.24405     0.22435     0.00260     0.00284    -0.01845
  Kinetic    16.34857    19.55204    15.71460     0.50414     0.55069    -3.58352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.99814    -0.04761    -1.18622     0.14958     0.16339    -1.06328
  in kB      -1.59919    -0.07627    -1.90053     0.23965     0.26178    -1.70356
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.584      -0.076      -1.888       0.237       0.264      -1.718

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+02 -.191E+01 0.136E+02   -.134E+02 0.205E+01 -.146E+02   0.261E+01 -.401E+00 0.285E+01   0.204E-04 -.292E-05 0.172E-04
   -.124E+02 0.191E+01 -.136E+02   0.134E+02 -.205E+01 0.146E+02   -.261E+01 0.401E+00 -.285E+01   -.206E-04 0.291E-05 -.173E-04
 -----------------------------------------------------------------------------------------------
   0.223E-06 -.769E-08 0.233E-06   0.000E+00 0.000E+00 0.000E+00   0.210E-07 0.688E-08 0.168E-07   -.164E-06 -.966E-08 -.174E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71456      5.04387      4.68820         1.706428     -0.262260      1.864055
      5.28544      4.95613      5.31180        -1.706428      0.262260     -1.864055
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171334 eV

  energy  without entropy=       -6.63171334  energy(sigma->0) =       -6.63171334
 d Force = 0.3784794E-06[-0.128E-03, 0.129E-03]  d Energy = 0.1759809E-05-0.138E-05
 d Force = 0.1369603E-05[ 0.100E-02,-0.100E-02]  d Ewald  = 0.1369652E-05-0.489E-10
 


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


    POTLOK:  cpu time      0.1387: real time      0.1388


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631713  see above
  kinetic energy EKIN   =         0.007983
  kin. lattice  EKIN_LAT=         0.000000  (temperature   92.64 K)
  nose potential ES     =        -0.045318
  nose kinetic   EPS    =         0.038842
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630206 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.693 BETA=-0.710
    WAVPRE:  cpu time      0.0853: real time      0.0853
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1401: real time      1.1417


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3497: real time      0.3497

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1042960E-05  (-0.3562594E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.13403E-04    rms(broyden)= 0.13400E-04
  rms(prec ) = 0.27068E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135607
  -Hartree energ DENC   =       -25.72661171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763163
  PAW double counting   =        17.68610143      -17.72601058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786546
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171220 eV

  energy without entropy =       -6.63171220  energy(sigma->0) =       -6.63171220


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2756007E-06  (-0.2137991E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135607
  -Hartree energ DENC   =       -25.72667532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764080
  PAW double counting   =        17.68623171      -17.72614139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781077
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171247 eV

  energy without entropy =       -6.63171247  energy(sigma->0) =       -6.63171247


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4052     alpha+bet : -0.0552

 val. band max:       -9.8589053861   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1779698236   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6809355625
 Fermi energy:        -9.7836777951

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1780      0.00000
      3       0.0119      0.00000
      4       0.9090      0.00000
      5       0.9177      0.00000
      6       1.3405      0.00000
      7       1.3551      0.00000
      8       1.3853      0.00000
      9       1.7969      0.00000
     10       2.2345      0.00000
     11       2.2502      0.00000
     12       2.6721      0.00000
     13       2.6837      0.00000
     14       2.7244      0.00000
     15       2.8250      0.00000
     16       2.8556      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.029   0.204   0.190
 -0.390   0.057   0.004  -0.030  -0.028
 -0.029   0.004   0.000  -0.002  -0.002
  0.204  -0.030  -0.002   0.016   0.015
  0.190  -0.028  -0.002   0.015   0.014


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


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0979: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.09340    -2.54993     6.24788    -1.19450    -1.27954     8.32607
  Hartree     8.89794     7.75882     9.07002    -0.17447    -0.18689     1.21608
  E(xc)      -5.61880    -5.72196    -5.60321    -0.01624    -0.01739     0.11318
  Local     -20.76911   -14.50379   -21.71547     0.97284     1.04210    -6.78088
  n-local    -5.13846    -4.83540    -5.18425     0.04770     0.05109    -0.33246
  augment     0.22720     0.24405     0.22471     0.00265     0.00284    -0.01847
  Kinetic    16.27951    19.55048    15.78540     0.51475     0.55141    -3.58822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01857    -0.04800    -1.16517     0.15273     0.16360    -1.06469
  in kB      -1.63194    -0.07690    -1.86681     0.24471     0.26212    -1.70583
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.620      -0.077      -1.856       0.243       0.264      -1.717

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+02 -.193E+01 0.135E+02   -.135E+02 0.207E+01 -.145E+02   0.264E+01 -.405E+00 0.282E+01   -.100E-04 0.226E-05 -.228E-04
   -.126E+02 0.193E+01 -.135E+02   0.135E+02 -.207E+01 0.145E+02   -.264E+01 0.405E+00 -.282E+01   0.102E-04 -.226E-05 0.229E-04
 -----------------------------------------------------------------------------------------------
   -.250E-06 0.470E-08 -.264E-06   0.000E+00 0.000E+00 0.000E+00   -.105E-08 -.146E-07 -.695E-08   0.168E-06 -.195E-08 0.184E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71156      5.04432      4.69103         1.724335     -0.265011      1.847135
      5.28844      4.95568      5.30897        -1.724335      0.265011     -1.847135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171247 eV

  energy  without entropy=       -6.63171247  energy(sigma->0) =       -6.63171247
 d Force = 0.1535516E-06[-0.103E-03, 0.103E-03]  d Energy =-0.8642623E-06 0.102E-05
 d Force = 0.9980833E-06[ 0.804E-03,-0.802E-03]  d Ewald  = 0.9981030E-06-0.196E-10
 


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


    POTLOK:  cpu time      0.1387: real time      0.1387


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631712  see above
  kinetic energy EKIN   =         0.006426
  kin. lattice  EKIN_LAT=         0.000000  (temperature   74.57 K)
  nose potential ES     =        -0.039724
  nose kinetic   EPS    =         0.034789
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630221 eV

  maximum distance moved by ions :      0.37E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1423: real time      1.1437


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4587475E-05  (-0.6186387E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373275 magnetization 

 Broyden mixing:
  rms(total) = 0.74580E-03    rms(broyden)= 0.74184E-03
  rms(prec ) = 0.87364E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135535
  -Hartree energ DENC   =       -25.72678344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765883
  PAW double counting   =        17.68642120      -17.72633175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771422
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170761 eV

  energy without entropy =       -6.63170761  energy(sigma->0) =       -6.63170761


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0971: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3157496E-05  (-0.1660611E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.51441E-03    rms(broyden)= 0.51398E-03
  rms(prec ) = 0.60931E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9055
  2.9055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135535
  -Hartree energ DENC   =       -25.72675221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765439
  PAW double counting   =        17.68630646      -17.72621698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774421
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171077 eV

  energy without entropy =       -6.63171077  energy(sigma->0) =       -6.63171077


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1412415E-05  (-0.1364912E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.56578E-04    rms(broyden)= 0.56286E-04
  rms(prec ) = 0.80915E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8707
  1.0101  2.7314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135535
  -Hartree energ DENC   =       -25.72676206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765329
  PAW double counting   =        17.68658640      -17.72649669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171218 eV

  energy without entropy =       -6.63171218  energy(sigma->0) =       -6.63171218


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3714209E-06  (-0.1322743E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135535
  -Hartree energ DENC   =       -25.72675767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765250
  PAW double counting   =        17.68655548      -17.72646577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773887
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171255 eV

  energy without entropy =       -6.63171255  energy(sigma->0) =       -6.63171255


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:       -9.8588694345   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702017822   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6886676523
 Fermi energy:        -9.7835791358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1702      0.00000
      3       0.0119      0.00000
      4       0.9123      0.00000
      5       0.9227      0.00000
      6       1.3424      0.00000
      7       1.3759      0.00000
      8       1.3920      0.00000
      9       1.8002      0.00000
     10       2.2494      0.00000
     11       2.2626      0.00000
     12       2.6696      0.00000
     13       2.6899      0.00000
     14       2.7336      0.00000
     15       2.8396      0.00000
     16       2.8663      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
 -2.340  -4.032   0.001  -0.005  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.005  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030   0.202   0.192
 -0.390   0.057   0.004  -0.030  -0.028
 -0.030   0.004   0.000  -0.002  -0.002
  0.202  -0.030  -0.002   0.015   0.015
  0.192  -0.028  -0.002   0.015   0.014


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


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.23896    -2.54650     6.09889    -1.21669    -1.28061     8.33314
  Hartree     8.91967     7.75932     9.04776    -0.17772    -0.18705     1.21711
  E(xc)      -5.61686    -5.72193    -5.60523    -0.01654    -0.01741     0.11328
  Local     -20.88847   -14.50660   -21.59328     0.99092     1.04297    -6.78663
  n-local    -5.14423    -4.83553    -5.17833     0.04858     0.05114    -0.33274
  augment     0.22689     0.24404     0.22504     0.00270     0.00284    -0.01848
  Kinetic    16.21706    19.54898    15.84928     0.52433     0.55187    -3.59127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03723    -0.04848    -1.14613     0.15559     0.16374    -1.06559
  in kB      -1.66183    -0.07768    -1.83630     0.24928     0.26234    -1.70727
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.652      -0.077      -1.828       0.248       0.264      -1.716

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 -.195E+01 0.134E+02   -.136E+02 0.209E+01 -.143E+02   0.266E+01 -.409E+00 0.280E+01   0.912E-05 -.164E-05 -.591E-05
   -.127E+02 0.195E+01 -.134E+02   0.136E+02 -.209E+01 0.143E+02   -.266E+01 0.409E+00 -.280E+01   -.908E-05 0.163E-05 0.595E-05
 -----------------------------------------------------------------------------------------------
   -.491E-07 0.108E-07 -.535E-07   0.000E+00 0.000E+00 0.000E+00   -.368E-08 0.214E-08 -.485E-08   0.352E-07 -.969E-08 0.395E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70889      5.04473      4.69360         1.740271     -0.267456      1.831715
      5.29111      4.95527      5.30640        -1.740271      0.267456     -1.831715
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171255 eV

  energy  without entropy=       -6.63171255  energy(sigma->0) =       -6.63171255
 d Force = 0.4901535E-07[-0.832E-04, 0.833E-04]  d Energy = 0.7825491E-07-0.292E-07
 d Force = 0.7136908E-06[ 0.651E-03,-0.650E-03]  d Ewald  = 0.7137027E-06-0.119E-10
 


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


    POTLOK:  cpu time      0.1379: real time      0.1381


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631713  see above
  kinetic energy EKIN   =         0.005238
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.78 K)
  nose potential ES     =        -0.034450
  nose kinetic   EPS    =         0.030692
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630233 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.7990: real time      1.8011


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0324: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3502: real time      0.3502

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4227060E-05  (-0.5077232E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.67102E-03    rms(broyden)= 0.66739E-03
  rms(prec ) = 0.78895E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135487
  -Hartree energ DENC   =       -25.72675420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765407
  PAW double counting   =        17.68652057      -17.72643085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773884
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170795 eV

  energy without entropy =       -6.63170795  energy(sigma->0) =       -6.63170795


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3315: real time      0.3316

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1681118E-05  (-0.1392336E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.46467E-03    rms(broyden)= 0.46427E-03
  rms(prec ) = 0.55402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9147
  2.9147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135487
  -Hartree energ DENC   =       -25.72673973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765158
  PAW double counting   =        17.68670001      -17.72660999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775279
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170963 eV

  energy without entropy =       -6.63170963  energy(sigma->0) =       -6.63170963


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5973822E-06  (-0.9983112E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135487
  -Hartree energ DENC   =       -25.72675467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765292
  PAW double counting   =        17.68668279      -17.72659310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773945
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171023 eV

  energy without entropy =       -6.63171023  energy(sigma->0) =       -6.63171023


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4007     alpha+bet : -0.0552

 val. band max:       -9.8588697261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744363534   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6844333727
 Fermi energy:        -9.7836368366

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1744      0.00000
      3       0.0120      0.00000
      4       0.9107      0.00000
      5       0.9224      0.00000
      6       1.3435      0.00000
      7       1.3611      0.00000
      8       1.3915      0.00000
      9       1.7930      0.00000
     10       2.2458      0.00000
     11       2.2564      0.00000
     12       2.6682      0.00000
     13       2.6886      0.00000
     14       2.7320      0.00000
     15       2.8358      0.00000
     16       2.8565      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030   0.201   0.194
 -0.390   0.057   0.004  -0.029  -0.028
 -0.030   0.004   0.000  -0.002  -0.002
  0.201  -0.029  -0.002   0.015   0.015
  0.194  -0.028  -0.002   0.015   0.014


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


    CHARGE:  cpu time      0.1392: real time      0.1393
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0881: real time      0.0881
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.37091    -2.54339     5.96384    -1.23680    -1.28123     8.33733
  Hartree     8.93933     7.75979     9.02764    -0.18065    -0.18714     1.21772
  E(xc)      -5.61510    -5.72189    -5.60703    -0.01681    -0.01742     0.11333
  Local     -20.99660   -14.50915   -21.48261     1.00729     1.04348    -6.79004
  n-local    -5.14946    -4.83566    -5.17298     0.04939     0.05116    -0.33291
  augment     0.22660     0.24403     0.22533     0.00274     0.00284    -0.01849
  Kinetic    16.16064    19.54766    15.90704     0.53299     0.55213    -3.59307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05394    -0.04886    -1.12902     0.15815     0.16382    -1.06612
  in kB      -1.68859    -0.07829    -1.80890     0.25338     0.26247    -1.70812
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.681      -0.078      -1.802       0.252       0.264      -1.716

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+02 -.197E+01 0.133E+02   -.137E+02 0.211E+01 -.142E+02   0.268E+01 -.412E+00 0.278E+01   0.400E-05 -.156E-05 -.373E-05
   -.128E+02 0.197E+01 -.133E+02   0.137E+02 -.211E+01 0.142E+02   -.268E+01 0.412E+00 -.278E+01   -.400E-05 0.154E-05 0.374E-05
 -----------------------------------------------------------------------------------------------
   0.152E-09 0.487E-08 -.918E-08   0.000E+00 0.000E+00 0.000E+00   0.187E-08 0.272E-08 -.103E-08   -.540E-09 -.228E-07 0.606E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70650      5.04510      4.69595         1.754635     -0.269661      1.817623
      5.29350      4.95490      5.30405        -1.754635      0.269661     -1.817623
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171023 eV

  energy  without entropy=       -6.63171023  energy(sigma->0) =       -6.63171023
 d Force =-0.1352259E-06[-0.685E-04, 0.683E-04]  d Energy =-0.2319981E-05 0.218E-05
 d Force = 0.4948759E-06[ 0.534E-03,-0.533E-03]  d Ewald  = 0.4850524E-06 0.982E-08
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.004325
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.19 K)
  nose potential ES     =        -0.029515
  nose kinetic   EPS    =         0.026660
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630240 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.4886: real time      1.4903


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3266723E-05  (-0.4226843E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.61375E-03    rms(broyden)= 0.61030E-03
  rms(prec ) = 0.73894E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135454
  -Hartree energ DENC   =       -25.72676055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765580
  PAW double counting   =        17.68666987      -17.72658017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170637 eV

  energy without entropy =       -6.63170637  energy(sigma->0) =       -6.63170637


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3296

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1293592E-05  (-0.1048989E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.41997E-03    rms(broyden)= 0.41962E-03
  rms(prec ) = 0.51341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8598
  2.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135454
  -Hartree energ DENC   =       -25.72665304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763929
  PAW double counting   =        17.68656701      -17.72647675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782514
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170766 eV

  energy without entropy =       -6.63170766  energy(sigma->0) =       -6.63170766


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9142159E-06  (-0.8133091E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135454
  -Hartree energ DENC   =       -25.72678552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765921
  PAW double counting   =        17.68682455      -17.72673505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170857 eV

  energy without entropy =       -6.63170857  energy(sigma->0) =       -6.63170857


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4033     alpha+bet : -0.0552

 val. band max:       -9.8588563649   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1770108344   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6818455305
 Fermi energy:        -9.7836405071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1770      0.00000
      3       0.0121      0.00000
      4       0.9098      0.00000
      5       0.9218      0.00000
      6       1.3389      0.00000
      7       1.3584      0.00000
      8       1.3896      0.00000
      9       1.7898      0.00000
     10       2.2420      0.00000
     11       2.2530      0.00000
     12       2.6672      0.00000
     13       2.6880      0.00000
     14       2.7306      0.00000
     15       2.8308      0.00000
     16       2.8537      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030   0.199   0.195
 -0.390   0.057   0.004  -0.029  -0.029
 -0.030   0.004   0.000  -0.002  -0.002
  0.199  -0.029  -0.002   0.015   0.015
  0.195  -0.029  -0.002   0.015   0.014


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


    CHARGE:  cpu time      0.1366: real time      0.1368
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0877: real time      0.0877
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.49127    -2.54056     5.84063    -1.25515    -1.28152     8.33932
  Hartree     8.95728     7.76021     9.00927    -0.18334    -0.18718     1.21801
  E(xc)      -5.61347    -5.72186    -5.60871    -0.01706    -0.01742     0.11336
  Local     -21.09529   -14.51148   -21.38159     1.02223     1.04371    -6.79166
  n-local    -5.15423    -4.83577    -5.16809     0.05012     0.05117    -0.33299
  augment     0.22634     0.24403     0.22559     0.00278     0.00284    -0.01850
  Kinetic    16.10909    19.54644    15.95980     0.54090     0.55226    -3.59392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.06926    -0.04924    -1.11335     0.16050     0.16386    -1.06638
  in kB      -1.71315    -0.07889    -1.78378     0.25715     0.26253    -1.70852
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.707      -0.079      -1.778       0.256       0.263      -1.715

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.198E+01 0.132E+02   -.138E+02 0.213E+01 -.141E+02   0.270E+01 -.415E+00 0.276E+01   0.477E-05 -.191E-05 0.457E-05
   -.129E+02 0.198E+01 -.132E+02   0.138E+02 -.213E+01 0.141E+02   -.270E+01 0.415E+00 -.276E+01   -.477E-05 0.192E-05 -.456E-05
 -----------------------------------------------------------------------------------------------
   -.427E-08 -.115E-07 -.529E-08   0.000E+00 0.000E+00 0.000E+00   -.497E-09 -.368E-08 -.678E-09   0.414E-08 0.134E-07 0.410E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70432      5.04543      4.69811         1.767612     -0.271649      1.804696
      5.29568      4.95457      5.30189        -1.767612      0.271649     -1.804696
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170857 eV

  energy  without entropy=       -6.63170857  energy(sigma->0) =       -6.63170857
 d Force =-0.2686132E-06[-0.570E-04, 0.565E-04]  d Energy =-0.1656297E-05 0.139E-05
 d Force = 0.3253334E-06[ 0.444E-03,-0.444E-03]  d Ewald  = 0.3253331E-06 0.304E-12
 


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


    POTLOK:  cpu time      0.1379: real time      0.1379


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.003621
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.02 K)
  nose potential ES     =        -0.024933
  nose kinetic   EPS    =         0.022776
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630245 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4781: real time      1.4799


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0689
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3482

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2190744E-05  (-0.3564529E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.55950E-03    rms(broyden)= 0.55629E-03
  rms(prec ) = 0.67667E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135435
  -Hartree energ DENC   =       -25.72678027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765982
  PAW double counting   =        17.68678110      -17.72669153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771538
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170547 eV

  energy without entropy =       -6.63170547  energy(sigma->0) =       -6.63170547


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1237363E-05  (-0.8790473E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.38305E-03    rms(broyden)= 0.38272E-03
  rms(prec ) = 0.47166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8750
  2.8750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135435
  -Hartree energ DENC   =       -25.72671521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764923
  PAW double counting   =        17.68668922      -17.72659931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777141
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170671 eV

  energy without entropy =       -6.63170671  energy(sigma->0) =       -6.63170671


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1284265E-05  (-0.6885246E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.44000E-04    rms(broyden)= 0.43793E-04
  rms(prec ) = 0.87212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8758
  0.9995  2.7520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135435
  -Hartree energ DENC   =       -25.72676621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765679
  PAW double counting   =        17.68680495      -17.72671531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170799 eV

  energy without entropy =       -6.63170799  energy(sigma->0) =       -6.63170799


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7741291E-06  (-0.1008246E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135435
  -Hartree energ DENC   =       -25.72676600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765629
  PAW double counting   =        17.68678646      -17.72669680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772950
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170876 eV

  energy without entropy =       -6.63170876  energy(sigma->0) =       -6.63170876


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4049     alpha+bet : -0.0552

 val. band max:       -9.8588647484   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1784947760   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803699723
 Fermi energy:        -9.7836567406

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1785      0.00000
      3       0.0120      0.00000
      4       0.9091      0.00000
      5       0.9209      0.00000
      6       1.3372      0.00000
      7       1.3559      0.00000
      8       1.3885      0.00000
      9       1.7884      0.00000
     10       2.2397      0.00000
     11       2.2514      0.00000
     12       2.6668      0.00000
     13       2.6870      0.00000
     14       2.7292      0.00000
     15       2.8278      0.00000
     16       2.8523      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030   0.198   0.197
 -0.390   0.057   0.004  -0.029  -0.029
 -0.030   0.004   0.000  -0.002  -0.002
  0.198  -0.029  -0.002   0.015   0.015
  0.197  -0.029  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0866: real time      0.0866
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0989: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.60183    -2.53795     5.72748    -1.27199    -1.28154     8.33959
  Hartree     8.97376     7.76060     8.99240    -0.18580    -0.18719     1.21805
  E(xc)      -5.61197    -5.72182    -5.61024    -0.01729    -0.01742     0.11337
  Local     -21.18592   -14.51361   -21.28883     1.03596     1.04373    -6.79188
  n-local    -5.15862    -4.83587    -5.16361     0.05079     0.05117    -0.33300
  augment     0.22611     0.24402     0.22584     0.00282     0.00284    -0.01850
  Kinetic    16.06177    19.54532    16.00824     0.54817     0.55227    -3.59404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.08329    -0.04957    -1.09897     0.16266     0.16386    -1.06641
  in kB      -1.73563    -0.07942    -1.76074     0.26061     0.26253    -1.70858
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.730      -0.079      -1.755       0.260       0.263      -1.714

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.130E+02 -.199E+01 0.131E+02   -.139E+02 0.214E+01 -.140E+02   0.272E+01 -.418E+00 0.274E+01   -.496E-05 -.507E-06 0.654E-05
   -.130E+02 0.199E+01 -.131E+02   0.139E+02 -.214E+01 0.140E+02   -.272E+01 0.418E+00 -.274E+01   0.496E-05 0.506E-06 -.654E-05
 -----------------------------------------------------------------------------------------------
   0.319E-09 0.224E-09 0.870E-10   0.000E+00 0.000E+00 0.000E+00   0.667E-10 0.110E-09 -.113E-10   -.325E-09 -.375E-09 -.791E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70234      5.04574      4.70011         1.779408     -0.273455      1.792785
      5.29766      4.95426      5.29989        -1.779408      0.273455     -1.792785
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170876 eV

  energy  without entropy=       -6.63170876  energy(sigma->0) =       -6.63170876
 d Force =-0.1035625E-06[-0.478E-04, 0.476E-04]  d Energy = 0.1907968E-06-0.294E-06
 d Force = 0.1927953E-06[ 0.375E-03,-0.374E-03]  d Ewald  = 0.1927917E-06 0.362E-11
 


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


    POTLOK:  cpu time      0.1366: real time      0.1366


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.003075
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.68 K)
  nose potential ES     =        -0.020717
  nose kinetic   EPS    =         0.019101
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630250 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8013: real time      1.8032


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1077
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3483

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2413888E-06  (-0.3047136E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.52142E-03    rms(broyden)= 0.51862E-03
  rms(prec ) = 0.61214E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135426
  -Hartree energ DENC   =       -25.72676299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765561
  PAW double counting   =        17.68673143      -17.72664172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170823 eV

  energy without entropy =       -6.63170823  energy(sigma->0) =       -6.63170823


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3335

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1102938E-05  (-0.8243739E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.36071E-03    rms(broyden)= 0.36040E-03
  rms(prec ) = 0.42996E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9074
  2.9074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135426
  -Hartree energ DENC   =       -25.72673991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765194
  PAW double counting   =        17.68673578      -17.72664589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775194
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170934 eV

  energy without entropy =       -6.63170934  energy(sigma->0) =       -6.63170934


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9501329E-06  (-0.5580342E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135426
  -Hartree energ DENC   =       -25.72677511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765657
  PAW double counting   =        17.68679704      -17.72670743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772204
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171029 eV

  energy without entropy =       -6.63171029  energy(sigma->0) =       -6.63171029


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4036     alpha+bet : -0.0552

 val. band max:       -9.8588610190   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771089318   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6817520873
 Fermi energy:        -9.7836372022

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1771      0.00000
      3       0.0119      0.00000
      4       0.9096      0.00000
      5       0.9207      0.00000
      6       1.3405      0.00000
      7       1.3562      0.00000
      8       1.3898      0.00000
      9       1.7909      0.00000
     10       2.2408      0.00000
     11       2.2534      0.00000
     12       2.6680      0.00000
     13       2.6868      0.00000
     14       2.7291      0.00000
     15       2.8291      0.00000
     16       2.8550      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030   0.197   0.198
 -0.390   0.057   0.004  -0.029  -0.029
 -0.030   0.004   0.000  -0.002  -0.002
  0.197  -0.029  -0.002   0.015   0.015
  0.198  -0.029  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1344: real time      0.1345
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0852: real time      0.0853
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0976: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.70408    -2.53554     5.62282    -1.28757    -1.28136     8.33853
  Hartree     8.98898     7.76095     8.97682    -0.18807    -0.18716     1.21790
  E(xc)      -5.61060    -5.72179    -5.61164    -0.01750    -0.01742     0.11335
  Local     -21.26970   -14.51558   -21.20306     1.04864     1.04358    -6.79102
  n-local    -5.16267    -4.83597    -5.15946     0.05141     0.05117    -0.33296
  augment     0.22589     0.24402     0.22606     0.00285     0.00284    -0.01850
  Kinetic    16.01806    19.54429    16.05296     0.55487     0.55219    -3.59358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.09622    -0.04988    -1.08575     0.16464     0.16384    -1.06627
  in kB      -1.75633    -0.07991    -1.73957     0.26378     0.26250    -1.70836
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.752      -0.080      -1.735       0.263       0.263      -1.713

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+02 -.201E+01 0.130E+02   -.140E+02 0.215E+01 -.139E+02   0.274E+01 -.421E+00 0.272E+01   0.353E-05 -.161E-05 0.285E-05
   -.131E+02 0.201E+01 -.130E+02   0.140E+02 -.215E+01 0.139E+02   -.274E+01 0.421E+00 -.272E+01   -.353E-05 0.161E-05 -.285E-05
 -----------------------------------------------------------------------------------------------
   0.115E-09 0.601E-09 0.339E-11   0.000E+00 0.000E+00 0.000E+00   0.356E-10 0.175E-09 -.749E-11   -.532E-10 -.392E-09 0.510E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70052      5.04602      4.70197         1.790311     -0.275126      1.781632
      5.29948      4.95398      5.29803        -1.790311      0.275126     -1.781632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171029 eV

  energy  without entropy=       -6.63171029  energy(sigma->0) =       -6.63171029
 d Force =-0.5602099E-07[-0.411E-04, 0.410E-04]  d Energy = 0.1520331E-05-0.158E-05
 d Force = 0.8796542E-07[ 0.320E-03,-0.320E-03]  d Ewald  = 0.8796054E-07 0.487E-11
 


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


    POTLOK:  cpu time      0.1371: real time      0.1372


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.002649
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.74 K)
  nose potential ES     =        -0.016876
  nose kinetic   EPS    =         0.015682
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630255 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4721: real time      1.4738


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3460

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1340628E-05  (-0.2647618E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.48692E-03    rms(broyden)= 0.48419E-03
  rms(prec ) = 0.58616E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135426
  -Hartree energ DENC   =       -25.72677079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765694
  PAW double counting   =        17.68677520      -17.72668555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170799 eV

  energy without entropy =       -6.63170799  energy(sigma->0) =       -6.63170799


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8215694E-06  (-0.6360073E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135426
  -Hartree energ DENC   =       -25.72675268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765359
  PAW double counting   =        17.68675499      -17.72666524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774016
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170882 eV

  energy without entropy =       -6.63170882  energy(sigma->0) =       -6.63170882


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4034     alpha+bet : -0.0552

 val. band max:       -9.8588700794   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769641195   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6819059599
 Fermi energy:        -9.7836460620

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1770      0.00000
      3       0.0120      0.00000
      4       0.9097      0.00000
      5       0.9209      0.00000
      6       1.3405      0.00000
      7       1.3568      0.00000
      8       1.3899      0.00000
      9       1.7912      0.00000
     10       2.2407      0.00000
     11       2.2535      0.00000
     12       2.6681      0.00000
     13       2.6871      0.00000
     14       2.7293      0.00000
     15       2.8295      0.00000
     16       2.8550      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.195   0.199
 -0.390   0.057   0.004  -0.029  -0.029
 -0.031   0.004   0.000  -0.002  -0.002
  0.195  -0.029  -0.002   0.014   0.015
  0.199  -0.029  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1360: real time      0.1360
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0850: real time      0.0850
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.79933    -2.53330     5.52532    -1.30209    -1.28101     8.33641
  Hartree     9.00335     7.76129     8.96212    -0.19022    -0.18711     1.21758
  E(xc)      -5.60902    -5.72174    -5.61325    -0.01774    -0.01741     0.11332
  Local     -21.34809   -14.51743   -21.12284     1.06051     1.04330    -6.78929
  n-local    -5.16649    -4.83606    -5.15555     0.05200     0.05115    -0.33287
  augment     0.22568     0.24401     0.22627     0.00289     0.00284    -0.01849
  Kinetic    15.97667    19.54332    16.09534     0.56122     0.55203    -3.59266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10882    -0.05016    -1.07285     0.16658     0.16379    -1.06600
  in kB      -1.77653    -0.08036    -1.71889     0.26689     0.26242    -1.70792
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.773      -0.080      -1.715       0.266       0.263      -1.712

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+02 -.202E+01 0.129E+02   -.141E+02 0.216E+01 -.139E+02   0.275E+01 -.423E+00 0.271E+01   0.518E-04 -.913E-05 -.552E-04
   -.131E+02 0.202E+01 -.129E+02   0.141E+02 -.216E+01 0.139E+02   -.275E+01 0.423E+00 -.271E+01   -.518E-04 0.913E-05 0.552E-04
 -----------------------------------------------------------------------------------------------
   0.129E-09 0.755E-09 0.437E-10   0.000E+00 0.000E+00 0.000E+00   0.464E-10 0.172E-09 0.255E-10   -.114E-09 -.600E-09 -.211E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69884      5.04628      4.70371         1.800843     -0.276742      1.770740
      5.30116      4.95372      5.29629        -1.800843      0.276742     -1.770740
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170882 eV

  energy  without entropy=       -6.63170882  energy(sigma->0) =       -6.63170882
 d Force =-0.1753407E-05[-0.389E-04, 0.354E-04]  d Energy =-0.1469191E-05-0.284E-06
 d Force = 0.3818697E-08[ 0.278E-03,-0.278E-03]  d Ewald  = 0.3813840E-08 0.486E-11
 


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


    POTLOK:  cpu time      0.1373: real time      0.1374


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631709  see above
  kinetic energy EKIN   =         0.002315
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.87 K)
  nose potential ES     =        -0.013416
  nose kinetic   EPS    =         0.012552
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630258 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1368: real time      1.1385


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9465465E-06  (-0.2342852E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.44253E-03    rms(broyden)= 0.43954E-03
  rms(prec ) = 0.54013E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135432
  -Hartree energ DENC   =       -25.72676291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765629
  PAW double counting   =        17.68674769      -17.72665799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773088
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170705 eV

  energy without entropy =       -6.63170705  energy(sigma->0) =       -6.63170705


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9080585E-06  (-0.5565888E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135432
  -Hartree energ DENC   =       -25.72670413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764727
  PAW double counting   =        17.68665030      -17.72656034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778179
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170796 eV

  energy without entropy =       -6.63170796  energy(sigma->0) =       -6.63170796


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4038     alpha+bet : -0.0552

 val. band max:       -9.8588908972   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1774400597   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6814508374
 Fermi energy:        -9.7836734116

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1774      0.00000
      3       0.0121      0.00000
      4       0.9096      0.00000
      5       0.9209      0.00000
      6       1.3389      0.00000
      7       1.3573      0.00000
      8       1.3893      0.00000
      9       1.7910      0.00000
     10       2.2398      0.00000
     11       2.2527      0.00000
     12       2.6680      0.00000
     13       2.6876      0.00000
     14       2.7291      0.00000
     15       2.8293      0.00000
     16       2.8539      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.194   0.200
 -0.390   0.057   0.005  -0.029  -0.029
 -0.031   0.005   0.000  -0.002  -0.002
  0.194  -0.029  -0.002   0.014   0.015
  0.200  -0.029  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0847: real time      0.0847
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.88866    -2.53120     5.43389    -1.31569    -1.28053     8.33342
  Hartree     9.01667     7.76162     8.94850    -0.19220    -0.18704     1.21714
  E(xc)      -5.60783    -5.72171    -5.61445    -0.01792    -0.01740     0.11327
  Local     -21.42132   -14.51917   -21.04791     1.07159     1.04291    -6.78685
  n-local    -5.17004    -4.83615    -5.15193     0.05254     0.05113    -0.33275
  augment     0.22549     0.24401     0.22647     0.00292     0.00284    -0.01848
  Kinetic    15.93848    19.54244    16.13448     0.56709     0.55183    -3.59135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12015    -0.05041    -1.06121     0.16833     0.16373    -1.06560
  in kB      -1.79467    -0.08076    -1.70024     0.26969     0.26232    -1.70729
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.791      -0.081      -1.697       0.269       0.263      -1.711

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+02 -.203E+01 0.128E+02   -.142E+02 0.218E+01 -.138E+02   0.277E+01 -.425E+00 0.269E+01   0.354E-04 -.637E-05 -.637E-04
   -.132E+02 0.203E+01 -.128E+02   0.142E+02 -.218E+01 0.138E+02   -.277E+01 0.425E+00 -.269E+01   -.354E-04 0.637E-05 0.637E-04
 -----------------------------------------------------------------------------------------------
   0.166E-08 0.942E-09 0.170E-08   0.000E+00 0.000E+00 0.000E+00   0.826E-10 0.237E-09 0.103E-09   -.134E-08 -.424E-09 -.127E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69727      5.04652      4.70536         1.810218     -0.278175      1.760969
      5.30273      4.95348      5.29464        -1.810218      0.278175     -1.760969
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170796 eV

  energy  without entropy=       -6.63170796  energy(sigma->0) =       -6.63170796
 d Force =-0.3014314E-05[-0.342E-04, 0.281E-04]  d Energy =-0.8600575E-06-0.215E-05
 d Force =-0.6489743E-07[ 0.245E-03,-0.245E-03]  d Ewald  =-0.6490211E-07 0.468E-11
 


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


    POTLOK:  cpu time      0.1386: real time      0.1388


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.002052
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.82 K)
  nose potential ES     =        -0.010344
  nose kinetic   EPS    =         0.009737
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630262 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1376: real time      1.1392


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4601022E-06  (-0.2092663E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.41793E-03    rms(broyden)= 0.41509E-03
  rms(prec ) = 0.51167E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135444
  -Hartree energ DENC   =       -25.72678828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766034
  PAW double counting   =        17.68677301      -17.72668343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170659 eV

  energy without entropy =       -6.63170659  energy(sigma->0) =       -6.63170659


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9244216E-06  (-0.5080611E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135444
  -Hartree energ DENC   =       -25.72667391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764281
  PAW double counting   =        17.68660651      -17.72651632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780748
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170751 eV

  energy without entropy =       -6.63170751  energy(sigma->0) =       -6.63170751


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4045     alpha+bet : -0.0552

 val. band max:       -9.8589037406   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781475049   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6807562357
 Fermi energy:        -9.7836913979

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1781      0.00000
      3       0.0121      0.00000
      4       0.9094      0.00000
      5       0.9207      0.00000
      6       1.3374      0.00000
      7       1.3569      0.00000
      8       1.3888      0.00000
      9       1.7905      0.00000
     10       2.2386      0.00000
     11       2.2517      0.00000
     12       2.6678      0.00000
     13       2.6874      0.00000
     14       2.7286      0.00000
     15       2.8283      0.00000
     16       2.8530      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.193   0.201
 -0.390   0.057   0.005  -0.028  -0.030
 -0.031   0.005   0.000  -0.002  -0.002
  0.193  -0.028  -0.002   0.014   0.015
  0.201  -0.030  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1382: real time      0.1382
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0137: real time      0.0137
    STRESS:  cpu time      0.0851: real time      0.0851
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.97307    -2.52921     5.34750    -1.32855    -1.27994     8.32970
  Hartree     9.02925     7.76191     8.93564    -0.19408    -0.18695     1.21660
  E(xc)      -5.60670    -5.72168    -5.61560    -0.01809    -0.01740     0.11322
  Local     -21.49050   -14.52079   -20.97712     1.08205     1.04243    -6.78382
  n-local    -5.17338    -4.83623    -5.14851     0.05306     0.05111    -0.33260
  augment     0.22531     0.24401     0.22665     0.00295     0.00284    -0.01848
  Kinetic    15.90239    19.54161    16.17142     0.57262     0.55157    -3.58975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.13082    -0.05064    -1.05027     0.16996     0.16365    -1.06513
  in kB      -1.81178    -0.08113    -1.68272     0.27230     0.26220    -1.70653
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.809      -0.081      -1.679       0.272       0.263      -1.710

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+02 -.204E+01 0.128E+02   -.142E+02 0.219E+01 -.137E+02   0.278E+01 -.427E+00 0.268E+01   0.242E-04 -.538E-05 -.641E-04
   -.133E+02 0.204E+01 -.128E+02   0.142E+02 -.219E+01 0.137E+02   -.278E+01 0.427E+00 -.268E+01   -.242E-04 0.538E-05 0.641E-04
 -----------------------------------------------------------------------------------------------
   0.351E-09 0.112E-08 0.265E-09   0.000E+00 0.000E+00 0.000E+00   0.502E-10 0.216E-09 0.379E-10   -.357E-09 -.778E-09 -.188E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69579      5.04674      4.70692         1.819038     -0.279528      1.751649
      5.30421      4.95326      5.29308        -1.819038      0.279528     -1.751649
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170751 eV

  energy  without entropy=       -6.63170751  energy(sigma->0) =       -6.63170751
 d Force =-0.2669252E-05[-0.306E-04, 0.252E-04]  d Energy =-0.4437391E-06-0.223E-05
 d Force =-0.1222131E-06[ 0.219E-03,-0.219E-03]  d Ewald  =-0.1222182E-06 0.513E-11
 


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


    POTLOK:  cpu time      0.1372: real time      0.1373


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001847
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.44 K)
  nose potential ES     =        -0.007662
  nose kinetic   EPS    =         0.007257
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630265 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0875: real time      0.0875
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1427: real time      1.1440


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0685
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7063021E-07  (-0.1898405E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.40033E-03    rms(broyden)= 0.39767E-03
  rms(prec ) = 0.49026E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135462
  -Hartree energ DENC   =       -25.72679405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766138
  PAW double counting   =        17.68673941      -17.72664988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770443
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170652 eV

  energy without entropy =       -6.63170652  energy(sigma->0) =       -6.63170652


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9147067E-06  (-0.4837694E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135462
  -Hartree energ DENC   =       -25.72667560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764326
  PAW double counting   =        17.68652530      -17.72643521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170743 eV

  energy without entropy =       -6.63170743  energy(sigma->0) =       -6.63170743


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:       -9.8589031122   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785813838   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803217285
 Fermi energy:        -9.7836933810

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0121      0.00000
      4       0.9092      0.00000
      5       0.9204      0.00000
      6       1.3367      0.00000
      7       1.3564      0.00000
      8       1.3884      0.00000
      9       1.7904      0.00000
     10       2.2378      0.00000
     11       2.2512      0.00000
     12       2.6677      0.00000
     13       2.6872      0.00000
     14       2.7281      0.00000
     15       2.8275      0.00000
     16       2.8526      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
 -2.340  -4.032   0.001  -0.004  -0.004
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.004  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.192   0.202
 -0.390   0.057   0.005  -0.028  -0.030
 -0.031   0.005   0.000  -0.002  -0.002
  0.192  -0.028  -0.002   0.014   0.015
  0.202  -0.030  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0861: real time      0.0861
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.05341    -2.52732     5.26526    -1.34078    -1.27925     8.32536
  Hartree     9.04121     7.76220     8.92339    -0.19586    -0.18685     1.21596
  E(xc)      -5.60562    -5.72165    -5.61670    -0.01826    -0.01739     0.11316
  Local     -21.55634   -14.52234   -20.90972     1.09201     1.04186    -6.78028
  n-local    -5.17657    -4.83630    -5.14524     0.05354     0.05108    -0.33243
  augment     0.22513     0.24400     0.22683     0.00297     0.00284    -0.01847
  Kinetic    15.86803    19.54078    16.20657     0.57789     0.55127    -3.58787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14100    -0.05090    -1.03987     0.17151     0.16356    -1.06456
  in kB      -1.82808    -0.08155    -1.66605     0.27480     0.26206    -1.70562
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.825      -0.081      -1.663       0.274       0.262      -1.708

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+02 -.205E+01 0.127E+02   -.143E+02 0.220E+01 -.136E+02   0.279E+01 -.429E+00 0.267E+01   0.240E-04 -.543E-05 -.594E-04
   -.133E+02 0.205E+01 -.127E+02   0.143E+02 -.220E+01 0.136E+02   -.279E+01 0.429E+00 -.267E+01   -.240E-04 0.543E-05 0.594E-04
 -----------------------------------------------------------------------------------------------
   0.266E-09 0.782E-09 0.265E-09   0.000E+00 0.000E+00 0.000E+00   0.265E-10 0.144E-09 0.504E-11   -.262E-09 -.573E-09 -.158E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69439      5.04696      4.70841         1.827398     -0.280809      1.742716
      5.30561      4.95304      5.29159        -1.827398      0.280809     -1.742716
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170743 eV

  energy  without entropy=       -6.63170743  energy(sigma->0) =       -6.63170743
 d Force =-0.2472457E-05[-0.278E-04, 0.229E-04]  d Energy =-0.8034514E-07-0.239E-05
 d Force =-0.1713170E-06[ 0.198E-03,-0.199E-03]  d Ewald  =-0.1713221E-06 0.515E-11
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.001688
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.59 K)
  nose potential ES     =        -0.005376
  nose kinetic   EPS    =         0.005127
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630269 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1355: real time      1.1371


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0694
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3467

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1648756E-06  (-0.1749118E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.38176E-03    rms(broyden)= 0.37916E-03
  rms(prec ) = 0.46808E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135483
  -Hartree energ DENC   =       -25.72678241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765960
  PAW double counting   =        17.68666075      -17.72657113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170668 eV

  energy without entropy =       -6.63170668  energy(sigma->0) =       -6.63170668


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8525877E-06  (-0.4306736E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135483
  -Hartree energ DENC   =       -25.72673605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765191
  PAW double counting   =        17.68656605      -17.72647625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775445
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170753 eV

  energy without entropy =       -6.63170753  energy(sigma->0) =       -6.63170753


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4052     alpha+bet : -0.0552

 val. band max:       -9.8588772259   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1787717631   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6801054629
 Fermi energy:        -9.7836683791

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1788      0.00000
      3       0.0121      0.00000
      4       0.9091      0.00000
      5       0.9201      0.00000
      6       1.3366      0.00000
      7       1.3561      0.00000
      8       1.3883      0.00000
      9       1.7905      0.00000
     10       2.2373      0.00000
     11       2.2510      0.00000
     12       2.6678      0.00000
     13       2.6870      0.00000
     14       2.7277      0.00000
     15       2.8272      0.00000
     16       2.8525      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.005  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.191   0.203
 -0.390   0.057   0.005  -0.028  -0.030
 -0.031   0.005   0.000  -0.002  -0.002
  0.191  -0.028  -0.002   0.014   0.015
  0.203  -0.030  -0.002   0.015   0.015


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


    CHARGE:  cpu time      0.1361: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.13048    -2.52551     5.18638    -1.35252    -1.27848     8.32046
  Hartree     9.05268     7.76246     8.91163    -0.19758    -0.18674     1.21525
  E(xc)      -5.60461    -5.72164    -5.61777    -0.01842    -0.01738     0.11309
  Local     -21.61949   -14.52382   -20.84506     1.10157     1.04123    -6.77628
  n-local    -5.17962    -4.83637    -5.14211     0.05401     0.05105    -0.33223
  augment     0.22496     0.24400     0.22700     0.00300     0.00284    -0.01846
  Kinetic    15.83505    19.53999    16.24028     0.58294     0.55094    -3.58575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15079    -0.05115    -1.02990     0.17301     0.16346    -1.06393
  in kB      -1.84377    -0.08195    -1.65008     0.27719     0.26190    -1.70460
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.841      -0.082      -1.647       0.277       0.262      -1.707

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.206E+01 0.127E+02   -.144E+02 0.221E+01 -.136E+02   0.281E+01 -.431E+00 0.265E+01   0.344E-04 -.712E-05 -.437E-04
   -.134E+02 0.206E+01 -.127E+02   0.144E+02 -.221E+01 0.136E+02   -.281E+01 0.431E+00 -.265E+01   -.344E-04 0.712E-05 0.437E-04
 -----------------------------------------------------------------------------------------------
   -.133E-09 0.117E-08 -.245E-09   0.000E+00 0.000E+00 0.000E+00   -.111E-12 0.241E-09 -.316E-10   0.493E-10 -.798E-09 0.204E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69305      5.04716      4.70986         1.835374     -0.282031      1.734127
      5.30695      4.95284      5.29014        -1.835374      0.282031     -1.734127
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170753 eV

  energy  without entropy=       -6.63170753  energy(sigma->0) =       -6.63170753
 d Force =-0.2291465E-05[-0.256E-04, 0.210E-04]  d Energy = 0.1027566E-06-0.239E-05
 d Force =-0.2147147E-06[ 0.182E-03,-0.183E-03]  d Ewald  =-0.2147213E-06 0.666E-11
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001567
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.18 K)
  nose potential ES     =        -0.003487
  nose kinetic   EPS    =         0.003356
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630272 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1354: real time      1.1371


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2567829E-06  (-0.1635917E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.36776E-03    rms(broyden)= 0.36521E-03
  rms(prec ) = 0.45072E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135509
  -Hartree energ DENC   =       -25.72676416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765661
  PAW double counting   =        17.68652553      -17.72643580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170694 eV

  energy without entropy =       -6.63170694  energy(sigma->0) =       -6.63170694


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7845941E-06  (-0.3904492E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135509
  -Hartree energ DENC   =       -25.72673370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765150
  PAW double counting   =        17.68645397      -17.72636412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170772 eV

  energy without entropy =       -6.63170772  energy(sigma->0) =       -6.63170772


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4052     alpha+bet : -0.0552

 val. band max:       -9.8588784438   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1787410252   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6801374186
 Fermi energy:        -9.7836689741

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1787      0.00000
      3       0.0121      0.00000
      4       0.9091      0.00000
      5       0.9200      0.00000
      6       1.3367      0.00000
      7       1.3560      0.00000
      8       1.3883      0.00000
      9       1.7910      0.00000
     10       2.2370      0.00000
     11       2.2511      0.00000
     12       2.6679      0.00000
     13       2.6870      0.00000
     14       2.7274      0.00000
     15       2.8272      0.00000
     16       2.8526      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.336   0.006
 -0.005  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.191   0.204
 -0.390   0.057   0.005  -0.028  -0.030
 -0.031   0.005   0.000  -0.002  -0.002
  0.191  -0.028  -0.002   0.014   0.015
  0.204  -0.030  -0.002   0.015   0.016


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


    CHARGE:  cpu time      0.1362: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.20498    -2.52376     5.11013    -1.36385    -1.27762     8.31504
  Hartree     9.06378     7.76272     8.90027    -0.19923    -0.18661     1.21445
  E(xc)      -5.60361    -5.72161    -5.61879    -0.01857    -0.01736     0.11302
  Local     -21.68055   -14.52526   -20.78257     1.11080     1.04053    -6.77186
  n-local    -5.18257    -4.83644    -5.13909     0.05446     0.05102    -0.33202
  augment     0.22480     0.24400     0.22717     0.00302     0.00283    -0.01844
  Kinetic    15.80320    19.53924    16.27290     0.58782     0.55057    -3.58341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16023    -0.05137    -1.02023     0.17446     0.16335    -1.06323
  in kB      -1.85889    -0.08230    -1.63459     0.27951     0.26172    -1.70349
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.857      -0.082      -1.632       0.279       0.262      -1.706

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.207E+01 0.126E+02   -.144E+02 0.222E+01 -.135E+02   0.282E+01 -.433E+00 0.264E+01   0.303E-04 -.658E-05 -.442E-04
   -.134E+02 0.207E+01 -.126E+02   0.144E+02 -.222E+01 0.135E+02   -.282E+01 0.433E+00 -.264E+01   -.303E-04 0.658E-05 0.442E-04
 -----------------------------------------------------------------------------------------------
   -.573E-09 0.177E-08 -.631E-09   0.000E+00 0.000E+00 0.000E+00   -.867E-10 0.348E-09 -.830E-10   0.320E-09 -.145E-08 0.515E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69176      5.04736      4.71126         1.843062     -0.283207      1.725783
      5.30824      4.95264      5.28874        -1.843062      0.283207     -1.725783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170772 eV

  energy  without entropy=       -6.63170772  energy(sigma->0) =       -6.63170772
 d Force =-0.2115808E-05[-0.239E-04, 0.197E-04]  d Energy = 0.1887893E-06-0.230E-05
 d Force =-0.2544313E-06[ 0.171E-03,-0.171E-03]  d Ewald  =-0.2544347E-06 0.345E-11
 


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


    POTLOK:  cpu time      0.1371: real time      0.1372


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001477
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.14 K)
  nose potential ES     =        -0.001998
  nose kinetic   EPS    =         0.001954
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630275 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1328: real time      1.1343


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3490

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2411536E-06  (-0.1553836E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.35869E-03    rms(broyden)= 0.35624E-03
  rms(prec ) = 0.43959E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135537
  -Hartree energ DENC   =       -25.72676966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765713
  PAW double counting   =        17.68643828      -17.72634858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772614
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170718 eV

  energy without entropy =       -6.63170718  energy(sigma->0) =       -6.63170718


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7367836E-06  (-0.3755716E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135537
  -Hartree energ DENC   =       -25.72674696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765342
  PAW double counting   =        17.68636204      -17.72627225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170792 eV

  energy without entropy =       -6.63170792  energy(sigma->0) =       -6.63170792


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:       -9.8588729801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785923492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802806310
 Fermi energy:        -9.7836623238

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0121      0.00000
      4       0.9091      0.00000
      5       0.9199      0.00000
      6       1.3371      0.00000
      7       1.3561      0.00000
      8       1.3884      0.00000
      9       1.7915      0.00000
     10       2.2370      0.00000
     11       2.2513      0.00000
     12       2.6682      0.00000
     13       2.6870      0.00000
     14       2.7273      0.00000
     15       2.8274      0.00000
     16       2.8528      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.009  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.009  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031   0.190   0.204
 -0.390   0.057   0.005  -0.028  -0.030
 -0.031   0.005   0.000  -0.002  -0.002
  0.190  -0.028  -0.002   0.014   0.015
  0.204  -0.030  -0.002   0.015   0.016


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


    CHARGE:  cpu time      0.1403: real time      0.1403
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0967: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.27754    -2.52205     5.03587    -1.37490    -1.27669     8.30910
  Hartree     9.07459     7.76297     8.88921    -0.20084    -0.18648     1.21358
  E(xc)      -5.60264    -5.72159    -5.61979    -0.01872    -0.01735     0.11294
  Local     -21.74002   -14.52665   -20.72170     1.11979     1.03977    -6.76703
  n-local    -5.18545    -4.83651    -5.13615     0.05490     0.05098    -0.33178
  augment     0.22464     0.24399     0.22733     0.00305     0.00283    -0.01843
  Kinetic    15.77216    19.53851    16.30466     0.59258     0.55016    -3.58085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16943    -0.05159    -1.01082     0.17587     0.16323    -1.06247
  in kB      -1.87363    -0.08265    -1.61951     0.28177     0.26153    -1.70227
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.872      -0.083      -1.617       0.281       0.262      -1.705

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+02 -.207E+01 0.125E+02   -.145E+02 0.222E+01 -.134E+02   0.283E+01 -.435E+00 0.263E+01   0.305E-04 -.651E-05 -.418E-04
   -.135E+02 0.207E+01 -.125E+02   0.145E+02 -.222E+01 0.134E+02   -.283E+01 0.435E+00 -.263E+01   -.305E-04 0.651E-05 0.418E-04
 -----------------------------------------------------------------------------------------------
   -.658E-09 0.219E-08 -.709E-09   0.000E+00 0.000E+00 0.000E+00   -.108E-09 0.399E-09 -.907E-10   0.354E-09 -.184E-08 0.582E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69052      5.04755      4.71263         1.850525     -0.284347      1.717603
      5.30948      4.95245      5.28737        -1.850525      0.284347     -1.717603
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170792 eV

  energy  without entropy=       -6.63170792  energy(sigma->0) =       -6.63170792
 d Force =-0.2008986E-05[-0.228E-04, 0.187E-04]  d Energy = 0.1933431E-06-0.220E-05
 d Force =-0.2921474E-06[ 0.162E-03,-0.163E-03]  d Ewald  =-0.2823104E-06-0.984E-08
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001414
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.41 K)
  nose potential ES     =        -0.000910
  nose kinetic   EPS    =         0.000926
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630277 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1406: real time      1.1420


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1727763E-06  (-0.1499264E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.35270E-03    rms(broyden)= 0.35030E-03
  rms(prec ) = 0.43203E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135570
  -Hartree energ DENC   =       -25.72677006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765696
  PAW double counting   =        17.68632847      -17.72623877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170735 eV

  energy without entropy =       -6.63170735  energy(sigma->0) =       -6.63170735


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6964604E-06  (-0.3633873E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135570
  -Hartree energ DENC   =       -25.72675505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765451
  PAW double counting   =        17.68625423      -17.72616448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170805 eV

  energy without entropy =       -6.63170805  energy(sigma->0) =       -6.63170805


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8588696926   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1783972312   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6804724614
 Fermi energy:        -9.7836576286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1784      0.00000
      3       0.0121      0.00000
      4       0.9092      0.00000
      5       0.9198      0.00000
      6       1.3374      0.00000
      7       1.3564      0.00000
      8       1.3885      0.00000
      9       1.7921      0.00000
     10       2.2370      0.00000
     11       2.2516      0.00000
     12       2.6684      0.00000
     13       2.6870      0.00000
     14       2.7271      0.00000
     15       2.8278      0.00000
     16       2.8530      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.189   0.205
 -0.390   0.057   0.005  -0.028  -0.030
 -0.032   0.005   0.000  -0.002  -0.002
  0.189  -0.028  -0.002   0.013   0.015
  0.205  -0.030  -0.002   0.015   0.016


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.34876    -2.52038     4.96297    -1.38573    -1.27567     8.30265
  Hartree     9.08520     7.76322     8.87835    -0.20243    -0.18633     1.21264
  E(xc)      -5.60168    -5.72157    -5.62077    -0.01886    -0.01734     0.11285
  Local     -21.79840   -14.52802   -20.66195     1.12862     1.03894    -6.76177
  n-local    -5.18827    -4.83658    -5.13326     0.05534     0.05094    -0.33152
  augment     0.22448     0.24399     0.22749     0.00308     0.00283    -0.01842
  Kinetic    15.74169    19.53780    16.33585     0.59725     0.54972    -3.57807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.17847    -0.05180    -1.00157     0.17725     0.16310    -1.06164
  in kB      -1.88811    -0.08299    -1.60470     0.28399     0.26132    -1.70094
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.886      -0.083      -1.602       0.284       0.262      -1.703

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+02 -.208E+01 0.125E+02   -.145E+02 0.223E+01 -.134E+02   0.284E+01 -.436E+00 0.261E+01   0.309E-04 -.647E-05 -.405E-04
   -.136E+02 0.208E+01 -.125E+02   0.145E+02 -.223E+01 0.134E+02   -.284E+01 0.436E+00 -.261E+01   -.309E-04 0.646E-05 0.405E-04
 -----------------------------------------------------------------------------------------------
   -.641E-09 0.299E-08 -.742E-09   0.000E+00 0.000E+00 0.000E+00   -.102E-09 0.554E-09 -.861E-10   0.332E-09 -.244E-08 0.631E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68930      5.04774      4.71398         1.857825     -0.285462      1.709533
      5.31070      4.95226      5.28602        -1.857825      0.285462     -1.709533
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170805 eV

  energy  without entropy=       -6.63170805  energy(sigma->0) =       -6.63170805
 d Force =-0.1954085E-05[-0.220E-04, 0.181E-04]  d Energy = 0.1324531E-06-0.209E-05
 d Force =-0.3292975E-06[ 0.156E-03,-0.157E-03]  d Ewald  =-0.3293012E-06 0.373E-11
 


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


    POTLOK:  cpu time      0.1366: real time      0.1367


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001375
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.95 K)
  nose potential ES     =        -0.000223
  nose kinetic   EPS    =         0.000277
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630280 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1311: real time      1.1325


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9373579E-07  (-0.1469243E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.34932E-03    rms(broyden)= 0.34695E-03
  rms(prec ) = 0.42762E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135606
  -Hartree energ DENC   =       -25.72676966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765671
  PAW double counting   =        17.68621577      -17.72612606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772670
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170745 eV

  energy without entropy =       -6.63170745  energy(sigma->0) =       -6.63170745


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6664427E-06  (-0.3552741E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135606
  -Hartree energ DENC   =       -25.72675767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765481
  PAW double counting   =        17.68613663      -17.72604688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773750
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170811 eV

  energy without entropy =       -6.63170811  energy(sigma->0) =       -6.63170811


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4046     alpha+bet : -0.0552

 val. band max:       -9.8588687478   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782031043   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6806656435
 Fermi energy:        -9.7836553310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1782      0.00000
      3       0.0121      0.00000
      4       0.9092      0.00000
      5       0.9197      0.00000
      6       1.3377      0.00000
      7       1.3566      0.00000
      8       1.3887      0.00000
      9       1.7927      0.00000
     10       2.2370      0.00000
     11       2.2518      0.00000
     12       2.6686      0.00000
     13       2.6871      0.00000
     14       2.7271      0.00000
     15       2.8281      0.00000
     16       2.8533      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.188   0.206
 -0.390   0.057   0.005  -0.028  -0.030
 -0.032   0.005   0.000  -0.002  -0.002
  0.188  -0.028  -0.002   0.013   0.015
  0.206  -0.030  -0.002   0.015   0.016


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


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0118: real time      0.0117
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.41921    -2.51873     4.89087    -1.39645    -1.27457     8.29566
  Hartree     9.09570     7.76347     8.86760    -0.20399    -0.18617     1.21162
  E(xc)      -5.60073    -5.72155    -5.62174    -0.01901    -0.01732     0.11275
  Local     -21.85614   -14.52938   -20.60285     1.13735     1.03805    -6.75608
  n-local    -5.19106    -4.83664    -5.13040     0.05577     0.05089    -0.33124
  augment     0.22433     0.24399     0.22764     0.00310     0.00283    -0.01840
  Kinetic    15.71155    19.53709    16.36670     0.60187     0.54925    -3.57505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18741    -0.05201    -0.99242     0.17863     0.16296    -1.06075
  in kB      -1.90244    -0.08333    -1.59004     0.28619     0.26109    -1.69950
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.901      -0.083      -1.588       0.286       0.261      -1.702

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+02 -.209E+01 0.124E+02   -.146E+02 0.224E+01 -.133E+02   0.285E+01 -.438E+00 0.260E+01   0.307E-04 -.635E-05 -.403E-04
   -.136E+02 0.209E+01 -.124E+02   0.146E+02 -.224E+01 0.133E+02   -.285E+01 0.438E+00 -.260E+01   -.307E-04 0.635E-05 0.403E-04
 -----------------------------------------------------------------------------------------------
   -.670E-09 0.500E-08 -.875E-09   0.000E+00 0.000E+00 0.000E+00   -.990E-10 0.953E-09 -.108E-09   0.290E-09 -.392E-08 0.791E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68809      5.04792      4.71532         1.865021     -0.286560      1.701513
      5.31191      4.95208      5.28468        -1.865021      0.286560     -1.701513
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170811 eV

  energy  without entropy=       -6.63170811  energy(sigma->0) =       -6.63170811
 d Force =-0.1926458E-05[-0.216E-04, 0.177E-04]  d Energy = 0.6371806E-07-0.199E-05
 d Force =-0.3671807E-06[ 0.153E-03,-0.154E-03]  d Ewald  =-0.3671873E-06 0.655E-11
 


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


    POTLOK:  cpu time      0.1368: real time      0.1368


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001358
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.76 K)
  nose potential ES     =         0.000060
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630282 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1311: real time      1.1326


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1034548E-07  (-0.1462392E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.34873E-03    rms(broyden)= 0.34637E-03
  rms(prec ) = 0.42660E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135647
  -Hartree energ DENC   =       -25.72676978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765659
  PAW double counting   =        17.68609785      -17.72600813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772688
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170746 eV

  energy without entropy =       -6.63170746  energy(sigma->0) =       -6.63170746


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6468913E-06  (-0.3524637E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135647
  -Hartree energ DENC   =       -25.72675716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765466
  PAW double counting   =        17.68601345      -17.72592370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773825
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170810 eV

  energy without entropy =       -6.63170810  energy(sigma->0) =       -6.63170810


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:       -9.8588691267   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780371658   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6808319609
 Fermi energy:        -9.7836546104

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1780      0.00000
      3       0.0121      0.00000
      4       0.9093      0.00000
      5       0.9197      0.00000
      6       1.3379      0.00000
      7       1.3569      0.00000
      8       1.3888      0.00000
      9       1.7932      0.00000
     10       2.2370      0.00000
     11       2.2521      0.00000
     12       2.6688      0.00000
     13       2.6872      0.00000
     14       2.7270      0.00000
     15       2.8285      0.00000
     16       2.8534      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.187   0.207
 -0.390   0.057   0.005  -0.027  -0.030
 -0.032   0.005   0.000  -0.002  -0.002
  0.187  -0.027  -0.002   0.013   0.015
  0.207  -0.030  -0.002   0.015   0.016


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


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.48944    -2.51708     4.81899    -1.40713    -1.27337     8.28808
  Hartree     9.10616     7.76371     8.85689    -0.20555    -0.18599     1.21051
  E(xc)      -5.59978    -5.72153    -5.62271    -0.01916    -0.01731     0.11265
  Local     -21.91371   -14.53073   -20.54393     1.14604     1.03708    -6.74991
  n-local    -5.19385    -4.83671    -5.12755     0.05619     0.05085    -0.33094
  augment     0.22417     0.24398     0.22780     0.00313     0.00282    -0.01839
  Kinetic    15.68150    19.53638    16.39746     0.60647     0.54873    -3.57178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.19632    -0.05222    -0.98330     0.17999     0.16281    -1.05977
  in kB      -1.91672    -0.08367    -1.57542     0.28838     0.26085    -1.69795
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.915      -0.084      -1.573       0.288       0.261      -1.700

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+02 -.210E+01 0.124E+02   -.146E+02 0.225E+01 -.133E+02   0.286E+01 -.440E+00 0.259E+01   0.304E-04 -.625E-05 -.409E-04
   -.137E+02 0.210E+01 -.124E+02   0.146E+02 -.225E+01 0.133E+02   -.286E+01 0.440E+00 -.259E+01   -.304E-04 0.625E-05 0.409E-04
 -----------------------------------------------------------------------------------------------
   -.485E-09 0.702E-08 -.849E-09   0.000E+00 0.000E+00 0.000E+00   -.792E-10 0.134E-08 -.939E-10   0.125E-09 -.537E-08 0.807E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68690      5.04810      4.71666         1.872170     -0.287650      1.693477
      5.31310      4.95190      5.28334        -1.872170      0.287650     -1.693477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170810 eV

  energy  without entropy=       -6.63170810  energy(sigma->0) =       -6.63170810
 d Force =-0.1927509E-05[-0.215E-04, 0.176E-04]  d Energy =-0.9205934E-08-0.192E-05
 d Force =-0.4070440E-06[ 0.152E-03,-0.153E-03]  d Ewald  =-0.4070502E-06 0.612E-11
 


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


    POTLOK:  cpu time      0.1399: real time      0.1399


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001362
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.81 K)
  nose potential ES     =        -0.000059
  nose kinetic   EPS    =         0.000121
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630284 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1360: real time      1.1374


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1055
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3508: real time      0.3510

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1554475E-05  (-0.1024172E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.27878E-04    rms(broyden)= 0.27703E-04
  rms(prec ) = 0.62156E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135692
  -Hartree energ DENC   =       -25.72676862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765557
  PAW double counting   =        17.68584253      -17.72575282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772901
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170901 eV

  energy without entropy =       -6.63170901  energy(sigma->0) =       -6.63170901


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5592167E-06  (-0.5390000E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135692
  -Hartree energ DENC   =       -25.72676420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765462
  PAW double counting   =        17.68583769      -17.72574796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773307
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170957 eV

  energy without entropy =       -6.63170957  energy(sigma->0) =       -6.63170957


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.8588665328   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1776499471   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6812165857
 Fermi energy:        -9.7836494611

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1776      0.00000
      3       0.0120      0.00000
      4       0.9093      0.00000
      5       0.9194      0.00000
      6       1.3390      0.00000
      7       1.3568      0.00000
      8       1.3892      0.00000
      9       1.7941      0.00000
     10       2.2373      0.00000
     11       2.2529      0.00000
     12       2.6691      0.00000
     13       2.6870      0.00000
     14       2.7267      0.00000
     15       2.8291      0.00000
     16       2.8539      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.186   0.207
 -0.390   0.057   0.005  -0.027  -0.030
 -0.032   0.005   0.000  -0.002  -0.002
  0.186  -0.027  -0.002   0.013   0.015
  0.207  -0.030  -0.002   0.015   0.016


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.55999    -2.51543     4.74679    -1.41786    -1.27208     8.27986
  Hartree     9.11655     7.76395     8.84626    -0.20710    -0.18581     1.20932
  E(xc)      -5.59903    -5.72151    -5.62348    -0.01927    -0.01729     0.11256
  Local     -21.97132   -14.53208   -20.48496     1.15475     1.03603    -6.74323
  n-local    -5.19662    -4.83677    -5.12471     0.05662     0.05080    -0.33061
  augment     0.22402     0.24398     0.22796     0.00315     0.00282    -0.01837
  Kinetic    15.65175    19.53568    16.42789     0.61102     0.54818    -3.56829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.20492    -0.05243    -0.97452     0.18131     0.16265    -1.05877
  in kB      -1.93049    -0.08400    -1.56135     0.29049     0.26059    -1.69633
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.929      -0.084      -1.559       0.290       0.261      -1.698

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+02 -.211E+01 0.123E+02   -.147E+02 0.226E+01 -.132E+02   0.287E+01 -.441E+00 0.258E+01   -.592E-05 -.227E-06 0.687E-05
   -.137E+02 0.211E+01 -.123E+02   0.147E+02 -.226E+01 0.132E+02   -.287E+01 0.441E+00 -.258E+01   0.592E-05 0.228E-06 -.687E-05
 -----------------------------------------------------------------------------------------------
   0.173E-09 -.112E-08 0.231E-09   0.000E+00 0.000E+00 0.000E+00   -.359E-10 -.440E-09 0.140E-10   -.815E-10 0.123E-08 -.165E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68570      5.04828      4.71802         1.878988     -0.288688      1.685745
      5.31430      4.95172      5.28198        -1.878988      0.288688     -1.685745
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170957 eV

  energy  without entropy=       -6.63170957  energy(sigma->0) =       -6.63170957
 d Force =-0.1025581E-05[-0.199E-04, 0.178E-04]  d Energy = 0.1466801E-05-0.249E-05
 d Force =-0.4501350E-06[ 0.154E-03,-0.155E-03]  d Ewald  =-0.4501399E-06 0.489E-11
 


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


    POTLOK:  cpu time      0.1374: real time      0.1374


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.001389
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.12 K)
  nose potential ES     =        -0.000581
  nose kinetic   EPS    =         0.000615
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630286 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1409: real time      1.1423


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7749159E-06  (-0.1511121E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.37484E-03    rms(broyden)= 0.37292E-03
  rms(prec ) = 0.43958E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135742
  -Hartree energ DENC   =       -25.72675662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765309
  PAW double counting   =        17.68582562      -17.72573588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170979 eV

  energy without entropy =       -6.63170979  energy(sigma->0) =       -6.63170979


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5533205E-06  (-0.4057780E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135742
  -Hartree energ DENC   =       -25.72672121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764786
  PAW double counting   =        17.68569711      -17.72560722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171034 eV

  energy without entropy =       -6.63171034  energy(sigma->0) =       -6.63171034


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.8588853687   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762731786   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6826121901
 Fermi energy:        -9.7836515522

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1763      0.00000
      3       0.0118      0.00000
      4       0.9097      0.00000
      5       0.9196      0.00000
      6       1.3422      0.00000
      7       1.3567      0.00000
      8       1.3908      0.00000
      9       1.7958      0.00000
     10       2.2396      0.00000
     11       2.2553      0.00000
     12       2.6696      0.00000
     13       2.6866      0.00000
     14       2.7274      0.00000
     15       2.8298      0.00000
     16       2.8567      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.185   0.208
 -0.390   0.057   0.005  -0.027  -0.031
 -0.032   0.005   0.000  -0.002  -0.003
  0.185  -0.027  -0.002   0.013   0.015
  0.208  -0.031  -0.003   0.015   0.016


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


    CHARGE:  cpu time      0.1357: real time      0.1358
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.63146    -2.51375     4.67365    -1.42872    -1.27067     8.27090
  Hartree     9.12731     7.76421     8.83526    -0.20870    -0.18560     1.20800
  E(xc)      -5.59784    -5.72148    -5.62468    -0.01945    -0.01727     0.11241
  Local     -22.03011   -14.53346   -20.42482     1.16363     1.03488    -6.73592
  n-local    -5.19949    -4.83684    -5.12178     0.05705     0.05074    -0.33025
  augment     0.22385     0.24398     0.22812     0.00318     0.00282    -0.01835
  Kinetic    15.62080    19.53498    16.45960     0.61577     0.54757    -3.56438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21427    -0.05261    -0.96491     0.18275     0.16246    -1.05759
  in kB      -1.94547    -0.08430    -1.54596     0.29279     0.26030    -1.69444
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.944      -0.084      -1.543       0.292       0.261      -1.697

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+02 -.211E+01 0.122E+02   -.148E+02 0.227E+01 -.131E+02   0.288E+01 -.443E+00 0.256E+01   0.228E-04 -.449E-05 -.472E-04
   -.138E+02 0.211E+01 -.122E+02   0.148E+02 -.227E+01 0.131E+02   -.288E+01 0.443E+00 -.256E+01   -.228E-04 0.449E-05 0.472E-04
 -----------------------------------------------------------------------------------------------
   -.124E-09 0.531E-09 -.152E-09   0.000E+00 0.000E+00 0.000E+00   -.135E-11 0.195E-09 -.236E-11   0.114E-09 -.702E-09 0.133E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68450      5.04847      4.71940         1.886582     -0.289843      1.677080
      5.31550      4.95153      5.28060        -1.886582      0.289843     -1.677080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171034 eV

  energy  without entropy=       -6.63171034  energy(sigma->0) =       -6.63171034
 d Force =-0.1140283E-05[-0.225E-04, 0.202E-04]  d Energy = 0.7690196E-06-0.191E-05
 d Force =-0.4981247E-06[ 0.158E-03,-0.159E-03]  d Ewald  =-0.4981326E-06 0.789E-11
 


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


    POTLOK:  cpu time      0.1370: real time      0.1370


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.001439
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.69 K)
  nose potential ES     =        -0.001505
  nose kinetic   EPS    =         0.001489
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630288 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0100
     LOOP+:  cpu time      1.1388: real time      1.1409


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3421: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7395838E-06  (-0.1585600E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373273 magnetization 

 Broyden mixing:
  rms(total) = 0.35827E-03    rms(broyden)= 0.35583E-03
  rms(prec ) = 0.43443E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135797
  -Hartree energ DENC   =       -25.72677801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765657
  PAW double counting   =        17.68572066      -17.72563104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170905 eV

  energy without entropy =       -6.63170905  energy(sigma->0) =       -6.63170905


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5236328E-06  (-0.4105388E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373273 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135797
  -Hartree energ DENC   =       -25.72681341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766164
  PAW double counting   =        17.68569769      -17.72560818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170957 eV

  energy without entropy =       -6.63170957  energy(sigma->0) =       -6.63170957


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4019     alpha+bet : -0.0552

 val. band max:       -9.8588458532   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755864808   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6832593724
 Fermi energy:        -9.7836125017

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1756      0.00000
      3       0.0120      0.00000
      4       0.9101      0.00000
      5       0.9198      0.00000
      6       1.3426      0.00000
      7       1.3588      0.00000
      8       1.3911      0.00000
      9       1.7970      0.00000
     10       2.2402      0.00000
     11       2.2559      0.00000
     12       2.6701      0.00000
     13       2.6874      0.00000
     14       2.7277      0.00000
     15       2.8323      0.00000
     16       2.8567      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.184   0.209
 -0.390   0.057   0.005  -0.027  -0.031
 -0.032   0.005   0.000  -0.002  -0.003
  0.184  -0.027  -0.002   0.013   0.015
  0.209  -0.031  -0.003   0.015   0.016


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


    CHARGE:  cpu time      0.1351: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.70436    -2.51204     4.59904    -1.43980    -1.26913     8.26111
  Hartree     9.13818     7.76445     8.82410    -0.21032    -0.18537     1.20657
  E(xc)      -5.59688    -5.72147    -5.62569    -0.01960    -0.01725     0.11227
  Local     -22.08987   -14.53485   -20.36361     1.17265     1.03362    -6.72793
  n-local    -5.20237    -4.83690    -5.11882     0.05750     0.05068    -0.32986
  augment     0.22369     0.24398     0.22828     0.00320     0.00281    -0.01833
  Kinetic    15.58950    19.53420    16.49157     0.62054     0.54690    -3.56015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.22364    -0.05289    -0.95539     0.18416     0.16226    -1.05632
  in kB      -1.96049    -0.08474    -1.53071     0.29506     0.25997    -1.69241
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.958      -0.085      -1.528       0.295       0.260      -1.695

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+02 -.212E+01 0.122E+02   -.148E+02 0.228E+01 -.131E+02   0.290E+01 -.445E+00 0.255E+01   0.497E-04 -.895E-05 -.365E-04
   -.138E+02 0.212E+01 -.122E+02   0.148E+02 -.228E+01 0.131E+02   -.290E+01 0.445E+00 -.255E+01   -.497E-04 0.895E-05 0.365E-04
 -----------------------------------------------------------------------------------------------
   0.310E-10 -.286E-09 0.266E-10   0.000E+00 0.000E+00 0.000E+00   0.319E-11 -.615E-10 -.652E-11   0.402E-11 0.325E-09 -.361E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68327      5.04866      4.72082         1.893889     -0.290959      1.668619
      5.31673      4.95134      5.27918        -1.893889      0.290959     -1.668619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170957 eV

  energy  without entropy=       -6.63170957  energy(sigma->0) =       -6.63170957
 d Force =-0.2184428E-05[-0.233E-04, 0.190E-04]  d Energy =-0.7692715E-06-0.142E-05
 d Force =-0.5518139E-06[ 0.165E-03,-0.166E-03]  d Ewald  =-0.5518193E-06 0.541E-11
 


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


    POTLOK:  cpu time      0.1372: real time      0.1373


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.001512
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.55 K)
  nose potential ES     =        -0.002831
  nose kinetic   EPS    =         0.002740
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630289 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1287: real time      1.1304


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1168213E-05  (-0.1678980E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.37121E-03    rms(broyden)= 0.36869E-03
  rms(prec ) = 0.45151E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135858
  -Hartree energ DENC   =       -25.72674186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765133
  PAW double counting   =        17.68546519      -17.72537534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170788 eV

  energy without entropy =       -6.63170788  energy(sigma->0) =       -6.63170788


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5763925E-06  (-0.4193026E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135858
  -Hartree energ DENC   =       -25.72669993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764526
  PAW double counting   =        17.68533694      -17.72524695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778878
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170845 eV

  energy without entropy =       -6.63170845  energy(sigma->0) =       -6.63170845


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4021     alpha+bet : -0.0552

 val. band max:       -9.8588943896   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758232491   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6830711405
 Fermi energy:        -9.7836655602

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1758      0.00000
      3       0.0122      0.00000
      4       0.9101      0.00000
      5       0.9197      0.00000
      6       1.3412      0.00000
      7       1.3599      0.00000
      8       1.3906      0.00000
      9       1.7973      0.00000
     10       2.2391      0.00000
     11       2.2551      0.00000
     12       2.6704      0.00000
     13       2.6881      0.00000
     14       2.7273      0.00000
     15       2.8326      0.00000
     16       2.8558      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.183   0.210
 -0.390   0.057   0.005  -0.027  -0.031
 -0.032   0.005   0.000  -0.002  -0.003
  0.183  -0.027  -0.002   0.013   0.014
  0.210  -0.031  -0.003   0.014   0.017


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


    CHARGE:  cpu time      0.1375: real time      0.1375
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0119
    MIXING:  cpu time      0.0978: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.77930    -2.51029     4.52234    -1.45119    -1.26745     8.25036
  Hartree     9.14937     7.76473     8.81268    -0.21199    -0.18513     1.20500
  E(xc)      -5.59585    -5.72143    -5.62672    -0.01976    -0.01722     0.11212
  Local     -22.15133   -14.53631   -20.30076     1.18193     1.03225    -6.71918
  n-local    -5.20535    -4.83698    -5.11579     0.05795     0.05061    -0.32943
  augment     0.22353     0.24397     0.22845     0.00323     0.00281    -0.01830
  Kinetic    15.55744    19.53348    16.52446     0.62547     0.54617    -3.55550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.23314    -0.05307    -0.94558     0.18564     0.16205    -1.05494
  in kB      -1.97571    -0.08502    -1.51499     0.29743     0.25963    -1.69019
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.974      -0.085      -1.512       0.297       0.260      -1.693

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.213E+01 0.121E+02   -.149E+02 0.228E+01 -.130E+02   0.291E+01 -.447E+00 0.254E+01   0.235E-04 -.446E-05 -.579E-04
   -.139E+02 0.213E+01 -.121E+02   0.149E+02 -.228E+01 0.130E+02   -.291E+01 0.447E+00 -.254E+01   -.235E-04 0.446E-05 0.579E-04
 -----------------------------------------------------------------------------------------------
   -.408E-10 -.573E-09 0.474E-10   0.000E+00 0.000E+00 0.000E+00   -.442E-11 -.122E-09 0.718E-11   0.268E-10 0.408E-09 -.539E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68202      5.04885      4.72228         1.901427     -0.292102      1.659879
      5.31798      4.95115      5.27772        -1.901427      0.292102     -1.659879
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170845 eV

  energy  without entropy=       -6.63170845  energy(sigma->0) =       -6.63170845
 d Force =-0.2244194E-05[-0.247E-04, 0.202E-04]  d Energy =-0.1115453E-05-0.113E-05
 d Force =-0.6132243E-06[ 0.175E-03,-0.176E-03]  d Ewald  =-0.6132340E-06 0.966E-11
 


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


    POTLOK:  cpu time      0.1396: real time      0.1397


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001614
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.73 K)
  nose potential ES     =        -0.004558
  nose kinetic   EPS    =         0.004362
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630289 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1379: real time      1.1394


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1053
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9889314E-06  (-0.1806279E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.38824E-03    rms(broyden)= 0.38565E-03
  rms(prec ) = 0.47274E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135927
  -Hartree energ DENC   =       -25.72678415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765823
  PAW double counting   =        17.68542655      -17.72533693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771629
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170689 eV

  energy without entropy =       -6.63170689  energy(sigma->0) =       -6.63170689


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6732360E-06  (-0.4441099E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135927
  -Hartree energ DENC   =       -25.72669108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764417
  PAW double counting   =        17.68523382      -17.72514370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779647
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170756 eV

  energy without entropy =       -6.63170756  energy(sigma->0) =       -6.63170756


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.8588982343   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1765362061   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6823620282
 Fermi energy:        -9.7836749211

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1765      0.00000
      3       0.0123      0.00000
      4       0.9099      0.00000
      5       0.9194      0.00000
      6       1.3395      0.00000
      7       1.3597      0.00000
      8       1.3900      0.00000
      9       1.7970      0.00000
     10       2.2378      0.00000
     11       2.2540      0.00000
     12       2.6703      0.00000
     13       2.6881      0.00000
     14       2.7268      0.00000
     15       2.8316      0.00000
     16       2.8549      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032   0.182   0.211
 -0.390   0.057   0.005  -0.027  -0.031
 -0.032   0.005   0.000  -0.002  -0.003
  0.182  -0.027  -0.002   0.013   0.014
  0.211  -0.031  -0.003   0.014   0.017


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


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.85692    -2.50847     4.44290    -1.46299    -1.26558     8.23848
  Hartree     9.16095     7.76500     8.80083    -0.21371    -0.18485     1.20326
  E(xc)      -5.59479    -5.72140    -5.62779    -0.01992    -0.01720     0.11196
  Local     -22.21497   -14.53780   -20.23563     1.19154     1.03073    -6.70950
  n-local    -5.20843    -4.83705    -5.11263     0.05842     0.05054    -0.32896
  augment     0.22335     0.24397     0.22862     0.00325     0.00281    -0.01827
  Kinetic    15.52420    19.53272    16.55847     0.63055     0.54537    -3.55037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.24303    -0.05328    -0.93548     0.18715     0.16181    -1.05341
  in kB      -1.99155    -0.08536    -1.49881     0.29985     0.25925    -1.68775
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.989      -0.085      -1.496       0.300       0.260      -1.690

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.214E+01 0.120E+02   -.149E+02 0.229E+01 -.129E+02   0.292E+01 -.448E+00 0.252E+01   0.226E-04 -.478E-05 -.601E-04
   -.139E+02 0.214E+01 -.120E+02   0.149E+02 -.229E+01 0.129E+02   -.292E+01 0.448E+00 -.252E+01   -.226E-04 0.478E-05 0.601E-04
 -----------------------------------------------------------------------------------------------
   -.208E-10 -.102E-08 0.727E-10   0.000E+00 0.000E+00 0.000E+00   -.473E-11 -.213E-09 0.825E-11   0.946E-11 0.705E-09 -.798E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68072      5.04904      4.72381         1.909184     -0.293283      1.650747
      5.31928      4.95096      5.27619        -1.909184      0.293283     -1.650747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170756 eV

  energy  without entropy=       -6.63170756  energy(sigma->0) =       -6.63170756
 d Force =-0.2412268E-05[-0.266E-04, 0.218E-04]  d Energy =-0.8920879E-06-0.152E-05
 d Force =-0.6843250E-06[ 0.188E-03,-0.190E-03]  d Ewald  =-0.6843354E-06 0.104E-10
 


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


    POTLOK:  cpu time      0.1375: real time      0.1375


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.001751
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.31 K)
  nose potential ES     =        -0.006683
  nose kinetic   EPS    =         0.006350
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630290 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1324: real time      1.1339


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9057988E-06  (-0.1973418E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.40926E-03    rms(broyden)= 0.40657E-03
  rms(prec ) = 0.49832E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136004
  -Hartree energ DENC   =       -25.72678550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765890
  PAW double counting   =        17.68524925      -17.72515963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771547
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170598 eV

  energy without entropy =       -6.63170598  energy(sigma->0) =       -6.63170598


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7752916E-06  (-0.4864739E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136004
  -Hartree energ DENC   =       -25.72666378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764041
  PAW double counting   =        17.68502005      -17.72492976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782015
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170676 eV

  energy without entropy =       -6.63170676  energy(sigma->0) =       -6.63170676


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8589100728   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771996723   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6817104005
 Fermi energy:        -9.7836914154

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1772      0.00000
      3       0.0123      0.00000
      4       0.9097      0.00000
      5       0.9192      0.00000
      6       1.3382      0.00000
      7       1.3593      0.00000
      8       1.3894      0.00000
      9       1.7966      0.00000
     10       2.2365      0.00000
     11       2.2531      0.00000
     12       2.6702      0.00000
     13       2.6879      0.00000
     14       2.7262      0.00000
     15       2.8305      0.00000
     16       2.8541      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.009
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.009  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033   0.181   0.212
 -0.390   0.057   0.005  -0.027  -0.031
 -0.033   0.005   0.000  -0.002  -0.003
  0.181  -0.027  -0.002   0.012   0.014
  0.212  -0.031  -0.003   0.014   0.017


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


    CHARGE:  cpu time      0.1364: real time      0.1365
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.93793    -2.50657     4.36000    -1.47530    -1.26352     8.22528
  Hartree     9.17304     7.76529     8.78847    -0.21551    -0.18455     1.20133
  E(xc)      -5.59368    -5.72137    -5.62892    -0.02009    -0.01717     0.11177
  Local     -22.28139   -14.53935   -20.16767     1.20156     1.02905    -6.69875
  n-local    -5.21165    -4.83713    -5.10935     0.05891     0.05045    -0.32843
  augment     0.22317     0.24397     0.22881     0.00328     0.00280    -0.01824
  Kinetic    15.48951    19.53191    16.59399     0.63586     0.54448    -3.54468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.25334    -0.05351    -0.92492     0.18872     0.16154    -1.05172
  in kB      -2.00807    -0.08573    -1.48189     0.30237     0.25882    -1.68504
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.006      -0.086      -1.478       0.302       0.259      -1.688

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 -.215E+01 0.120E+02   -.150E+02 0.230E+01 -.128E+02   0.293E+01 -.450E+00 0.251E+01   0.179E-04 -.438E-05 -.674E-04
   -.140E+02 0.215E+01 -.120E+02   0.150E+02 -.230E+01 0.128E+02   -.293E+01 0.450E+00 -.251E+01   -.179E-04 0.438E-05 0.674E-04
 -----------------------------------------------------------------------------------------------
   -.196E-10 -.995E-09 0.715E-10   0.000E+00 0.000E+00 0.000E+00   -.862E-12 -.200E-09 0.333E-11   0.227E-10 0.748E-09 -.806E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67938      5.04925      4.72541         1.917253     -0.294511      1.641163
      5.32062      4.95075      5.27459        -1.917253      0.294511     -1.641163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170676 eV

  energy  without entropy=       -6.63170676  energy(sigma->0) =       -6.63170676
 d Force =-0.2642520E-05[-0.291E-04, 0.238E-04]  d Energy =-0.8037432E-06-0.184E-05
 d Force =-0.7675164E-06[ 0.206E-03,-0.207E-03]  d Ewald  =-0.7675298E-06 0.134E-10
 


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


    POTLOK:  cpu time      0.1378: real time      0.1378


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.001927
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.37 K)
  nose potential ES     =        -0.009204
  nose kinetic   EPS    =         0.008693
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630290 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1322: real time      1.1337


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3460

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9248159E-06  (-0.2189173E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.43360E-03    rms(broyden)= 0.43079E-03
  rms(prec ) = 0.52789E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136090
  -Hartree energ DENC   =       -25.72679085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766010
  PAW double counting   =        17.68507486      -17.72498528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170506 eV

  energy without entropy =       -6.63170506  energy(sigma->0) =       -6.63170506


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8895223E-06  (-0.5436164E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136090
  -Hartree energ DENC   =       -25.72665108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763883
  PAW double counting   =        17.68480964      -17.72471928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783138
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170595 eV

  energy without entropy =       -6.63170595  energy(sigma->0) =       -6.63170595


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4040     alpha+bet : -0.0552

 val. band max:       -9.8589156923   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1777711078   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6811445845
 Fermi energy:        -9.7837009237

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1778      0.00000
      3       0.0124      0.00000
      4       0.9095      0.00000
      5       0.9189      0.00000
      6       1.3371      0.00000
      7       1.3589      0.00000
      8       1.3889      0.00000
      9       1.7964      0.00000
     10       2.2354      0.00000
     11       2.2523      0.00000
     12       2.6702      0.00000
     13       2.6878      0.00000
     14       2.7257      0.00000
     15       2.8296      0.00000
     16       2.8534      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.010
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.010  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033   0.180   0.213
 -0.390   0.057   0.005  -0.026  -0.031
 -0.033   0.005   0.000  -0.002  -0.003
  0.180  -0.026  -0.002   0.012   0.014
  0.213  -0.031  -0.003   0.014   0.017


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0133
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.02311    -2.50458     4.27283    -1.48824    -1.26121     8.21051
  Hartree     9.18574     7.76559     8.77547    -0.21740    -0.18421     1.19917
  E(xc)      -5.59252    -5.72134    -5.63011    -0.02026    -0.01714     0.11157
  Local     -22.35123   -14.54099   -20.09620     1.21210     1.02716    -6.68671
  n-local    -5.21503    -4.83721    -5.10589     0.05943     0.05036    -0.32784
  augment     0.22298     0.24396     0.22900     0.00331     0.00280    -0.01821
  Kinetic    15.45302    19.53106    16.63133     0.64144     0.54348    -3.53830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.26418    -0.05376    -0.91382     0.19038     0.16125    -1.04982
  in kB      -2.02544    -0.08614    -1.46411     0.30502     0.25835    -1.68200
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.023      -0.086      -1.460       0.305       0.259      -1.685

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 -.216E+01 0.119E+02   -.151E+02 0.231E+01 -.128E+02   0.294E+01 -.452E+00 0.249E+01   0.175E-04 -.442E-05 -.723E-04
   -.140E+02 0.216E+01 -.119E+02   0.151E+02 -.231E+01 0.128E+02   -.294E+01 0.452E+00 -.249E+01   -.175E-04 0.442E-05 0.723E-04
 -----------------------------------------------------------------------------------------------
   -.456E-10 -.872E-09 0.475E-10   0.000E+00 0.000E+00 0.000E+00   -.120E-10 -.159E-09 0.180E-12   0.456E-10 0.685E-09 -.551E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67797      5.04946      4.72710         1.925700     -0.295795      1.631021
      5.32203      4.95054      5.27290        -1.925700      0.295795     -1.631021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170595 eV

  energy  without entropy=       -6.63170595  energy(sigma->0) =       -6.63170595
 d Force =-0.2932060E-05[-0.323E-04, 0.264E-04]  d Energy =-0.8105852E-06-0.212E-05
 d Force =-0.8657540E-06[ 0.228E-03,-0.230E-03]  d Ewald  =-0.8657682E-06 0.142E-10
 


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


    POTLOK:  cpu time      0.1404: real time      0.1406


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.002155
  kin. lattice  EKIN_LAT=         0.000000  (temperature   25.01 K)
  nose potential ES     =        -0.012119
  nose kinetic   EPS    =         0.011379
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630291 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.1385: real time      1.1402


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3515: real time      0.3517

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1005678E-05  (-0.2465636E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.46133E-03    rms(broyden)= 0.45837E-03
  rms(prec ) = 0.56161E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136188
  -Hartree energ DENC   =       -25.72679180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766066
  PAW double counting   =        17.68486930      -17.72477971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771082
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170405 eV

  energy without entropy =       -6.63170405  energy(sigma->0) =       -6.63170405


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3320

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1029502E-05  (-0.6100666E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.31598E-03    rms(broyden)= 0.31568E-03
  rms(prec ) = 0.39346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8188
  2.8188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136188
  -Hartree energ DENC   =       -25.72664246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763789
  PAW double counting   =        17.68458302      -17.72449261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170508 eV

  energy without entropy =       -6.63170508  energy(sigma->0) =       -6.63170508


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1090
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1175816E-05  (-0.4676930E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.33781E-04    rms(broyden)= 0.33580E-04
  rms(prec ) = 0.77187E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8782
  0.9970  2.7594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136188
  -Hartree energ DENC   =       -25.72678983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765949
  PAW double counting   =        17.68464309      -17.72455350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771381
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170626 eV

  energy without entropy =       -6.63170626  energy(sigma->0) =       -6.63170626


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0514
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7112353E-06  (-0.8543211E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136188
  -Hartree energ DENC   =       -25.72677894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765743
  PAW double counting   =        17.68460171      -17.72451205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170697 eV

  energy without entropy =       -6.63170697  energy(sigma->0) =       -6.63170697


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4049     alpha+bet : -0.0552

 val. band max:       -9.8588617163   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785987968   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802629195
 Fermi energy:        -9.7836530968

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0123      0.00000
      4       0.9090      0.00000
      5       0.9183      0.00000
      6       1.3362      0.00000
      7       1.3576      0.00000
      8       1.3882      0.00000
      9       1.7959      0.00000
     10       2.2339      0.00000
     11       2.2515      0.00000
     12       2.6699      0.00000
     13       2.6872      0.00000
     14       2.7247      0.00000
     15       2.8285      0.00000
     16       2.8525      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.010
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.010  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033   0.179   0.214
 -0.390   0.057   0.005  -0.026  -0.031
 -0.033   0.005   0.000  -0.002  -0.003
  0.179  -0.026  -0.002   0.012   0.014
  0.214  -0.031  -0.003   0.014   0.017


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


    CHARGE:  cpu time      0.1400: real time      0.1401
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.11333    -2.50246     4.18049    -1.50194    -1.25860     8.19385
  Hartree     9.19902     7.76589     8.76185    -0.21938    -0.18384     1.19676
  E(xc)      -5.59156    -5.72134    -5.63112    -0.02041    -0.01711     0.11139
  Local     -22.42491   -14.54271   -20.02075     1.22323     1.02505    -6.67318
  n-local    -5.21856    -4.83728    -5.10226     0.05997     0.05026    -0.32718
  augment     0.22277     0.24396     0.22920     0.00334     0.00279    -0.01818
  Kinetic    15.41492    19.53013    16.67026     0.64726     0.54237    -3.53121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.27524    -0.05408    -0.90258     0.19206     0.16093    -1.04776
  in kB      -2.04316    -0.08664    -1.44610     0.30772     0.25783    -1.67869
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.040      -0.087      -1.442       0.307       0.258      -1.682

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+02 -.217E+01 0.118E+02   -.151E+02 0.232E+01 -.127E+02   0.296E+01 -.454E+00 0.248E+01   -.330E-05 -.839E-06 0.914E-05
   -.141E+02 0.217E+01 -.118E+02   0.151E+02 -.232E+01 0.127E+02   -.296E+01 0.454E+00 -.248E+01   0.330E-05 0.839E-06 -.914E-05
 -----------------------------------------------------------------------------------------------
   -.437E-11 0.838E-10 -.120E-10   0.000E+00 0.000E+00 0.000E+00   -.306E-11 0.376E-10 0.143E-11   -.232E-11 -.104E-09 0.835E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67648      5.04969      4.72890         1.934174     -0.297082      1.620719
      5.32352      4.95031      5.27110        -1.934174      0.297082     -1.620719
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170697 eV

  energy  without entropy=       -6.63170697  energy(sigma->0) =       -6.63170697
 d Force =-0.1706189E-05[-0.332E-04, 0.298E-04]  d Energy = 0.1021354E-05-0.273E-05
 d Force =-0.9827081E-06[ 0.257E-03,-0.259E-03]  d Ewald  =-0.9827299E-06 0.218E-10
 


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


    POTLOK:  cpu time      0.1370: real time      0.1371


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.002448
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.40 K)
  nose potential ES     =        -0.015424
  nose kinetic   EPS    =         0.014392
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630291 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8081: real time      1.8099


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3488

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8247043E-07  (-0.2806795E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.50177E-03    rms(broyden)= 0.49909E-03
  rms(prec ) = 0.58836E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136302
  -Hartree energ DENC   =       -25.72675165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765290
  PAW double counting   =        17.68450012      -17.72441026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170634 eV

  energy without entropy =       -6.63170634  energy(sigma->0) =       -6.63170634


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1115
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3328: real time      0.3330

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1044236E-05  (-0.7555895E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.34689E-03    rms(broyden)= 0.34659E-03
  rms(prec ) = 0.41280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9065
  2.9065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136302
  -Hartree energ DENC   =       -25.72672827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764937
  PAW double counting   =        17.68437630      -17.72428630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170739 eV

  energy without entropy =       -6.63170739  energy(sigma->0) =       -6.63170739


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0471: real time      0.0472
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7725424E-06  (-0.5171268E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136302
  -Hartree energ DENC   =       -25.72677959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765631
  PAW double counting   =        17.68430721      -17.72421756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772398
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170816 eV

  energy without entropy =       -6.63170816  energy(sigma->0) =       -6.63170816


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.8588619909   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1766919865   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6821700044
 Fermi energy:        -9.7836373522

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1767      0.00000
      3       0.0121      0.00000
      4       0.9097      0.00000
      5       0.9187      0.00000
      6       1.3403      0.00000
      7       1.3585      0.00000
      8       1.3899      0.00000
      9       1.7978      0.00000
     10       2.2367      0.00000
     11       2.2542      0.00000
     12       2.6706      0.00000
     13       2.6874      0.00000
     14       2.7258      0.00000
     15       2.8310      0.00000
     16       2.8552      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.010
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.010  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033   0.178   0.215
 -0.390   0.057   0.005  -0.026  -0.032
 -0.033   0.005   0.000  -0.002  -0.003
  0.178  -0.026  -0.002   0.012   0.014
  0.215  -0.032  -0.003   0.014   0.017


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


    CHARGE:  cpu time      0.1483: real time      0.1484
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0846
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.20966    -2.50021     4.08191    -1.51658    -1.25565     8.17493
  Hartree     9.21336     7.76622     8.74717    -0.22152    -0.18341     1.19400
  E(xc)      -5.59027    -5.72131    -5.63244    -0.02061    -0.01707     0.11113
  Local     -22.50385   -14.54455   -19.93996     1.23514     1.02265    -6.65778
  n-local    -5.22238    -4.83737    -5.09835     0.06056     0.05014    -0.32643
  augment     0.22255     0.24395     0.22942     0.00337     0.00279    -0.01813
  Kinetic    15.37374    19.52916    16.71240     0.65356     0.54110    -3.52307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.28743    -0.05436    -0.89012     0.19392     0.16055    -1.04535
  in kB      -2.06270    -0.08710    -1.42612     0.31070     0.25723    -1.67483
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.059      -0.087      -1.421       0.310       0.258      -1.679

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+02 -.218E+01 0.117E+02   -.152E+02 0.234E+01 -.126E+02   0.297E+01 -.456E+00 0.246E+01   0.431E-05 -.174E-05 0.165E-05
   -.142E+02 0.218E+01 -.117E+02   0.152E+02 -.234E+01 0.126E+02   -.297E+01 0.456E+00 -.246E+01   -.431E-05 0.174E-05 -.165E-05
 -----------------------------------------------------------------------------------------------
   0.542E-11 0.509E-10 -.275E-11   0.000E+00 0.000E+00 0.000E+00   0.244E-11 0.105E-10 0.576E-11   -.288E-11 -.256E-10 0.296E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67491      5.04993      4.73084         1.943635     -0.298522      1.609095
      5.32509      4.95007      5.26916        -1.943635      0.298522     -1.609095
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170816 eV

  energy  without entropy=       -6.63170816  energy(sigma->0) =       -6.63170816
 d Force =-0.3288343E-06[-0.382E-04, 0.375E-04]  d Energy = 0.1188014E-05-0.152E-05
 d Force =-0.1123802E-05[ 0.294E-03,-0.296E-03]  d Ewald  =-0.1133642E-05 0.984E-08
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.002824
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.77 K)
  nose potential ES     =        -0.019114
  nose kinetic   EPS    =         0.017708
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630290 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0040
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0848: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      1.4863: real time      1.4913


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0697
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1190: real time      0.1190
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3615: real time      0.3616

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2423284E-05  (-0.3263473E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.54198E-03    rms(broyden)= 0.53896E-03
  rms(prec ) = 0.64960E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136431
  -Hartree energ DENC   =       -25.72677404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765672
  PAW double counting   =        17.68429717      -17.72420745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772810
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170496 eV

  energy without entropy =       -6.63170496  energy(sigma->0) =       -6.63170496


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0309: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9886550E-06  (-0.7754957E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136431
  -Hartree energ DENC   =       -25.72675321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765279
  PAW double counting   =        17.68416832      -17.72407847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774612
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170595 eV

  energy without entropy =       -6.63170595  energy(sigma->0) =       -6.63170595


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4029     alpha+bet : -0.0552

 val. band max:       -9.8588730578   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1765762073   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6822968505
 Fermi energy:        -9.7836485292

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1766      0.00000
      3       0.0123      0.00000
      4       0.9099      0.00000
      5       0.9188      0.00000
      6       1.3398      0.00000
      7       1.3594      0.00000
      8       1.3898      0.00000
      9       1.7984      0.00000
     10       2.2365      0.00000
     11       2.2542      0.00000
     12       2.6709      0.00000
     13       2.6878      0.00000
     14       2.7258      0.00000
     15       2.8312      0.00000
     16       2.8551      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.010
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.010  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033   0.176   0.216
 -0.390   0.057   0.005  -0.026  -0.032
 -0.033   0.005   0.000  -0.002  -0.003
  0.176  -0.026  -0.002   0.012   0.014
  0.216  -0.032  -0.003   0.014   0.018


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


    CHARGE:  cpu time      0.1444: real time      0.1444
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0964: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.31324    -2.49778     3.97590    -1.53231    -1.25227     8.15325
  Hartree     9.22900     7.76658     8.73118    -0.22384    -0.18291     1.19080
  E(xc)      -5.58856    -5.72126    -5.63419    -0.02087    -0.01701     0.11077
  Local     -22.58909   -14.54654   -19.85274     1.24800     1.01988    -6.64006
  n-local    -5.22654    -4.83747    -5.09410     0.06119     0.05000    -0.32555
  augment     0.22231     0.24395     0.22967     0.00340     0.00278    -0.01808
  Kinetic    15.32872    19.52813    16.75847     0.66045     0.53962    -3.51360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.30117    -0.05466    -0.87607     0.19603     0.16010    -1.04247
  in kB      -2.08470    -0.08757    -1.40361     0.31407     0.25651    -1.67023
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.081      -0.087      -1.398       0.313       0.257      -1.675

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.219E+01 0.116E+02   -.153E+02 0.235E+01 -.125E+02   0.299E+01 -.459E+00 0.244E+01   0.521E-04 -.919E-05 -.686E-04
   -.143E+02 0.219E+01 -.116E+02   0.153E+02 -.235E+01 0.125E+02   -.299E+01 0.459E+00 -.244E+01   -.521E-04 0.919E-05 0.686E-04
 -----------------------------------------------------------------------------------------------
   0.117E-10 0.114E-09 0.111E-10   0.000E+00 0.000E+00 0.000E+00   -.220E-11 0.219E-10 -.559E-12   -.155E-10 -.938E-10 -.208E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67322      5.05019      4.73294         1.954179     -0.300130      1.595963
      5.32678      4.94981      5.26706        -1.954179      0.300130     -1.595963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170595 eV

  energy  without entropy=       -6.63170595  energy(sigma->0) =       -6.63170595
 d Force =-0.2435174E-05[-0.482E-04, 0.434E-04]  d Energy =-0.2207172E-05-0.228E-06
 d Force =-0.1294287E-05[ 0.342E-03,-0.344E-03]  d Ewald  =-0.1294320E-05 0.327E-10
 


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


    POTLOK:  cpu time      0.1382: real time      0.1384


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.003304
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.34 K)
  nose potential ES     =        -0.023182
  nose kinetic   EPS    =         0.021298
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630286 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0874: real time      0.0874
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1669: real time      1.1685


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3410: real time      0.3411

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2671864E-05  (-0.3860022E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.57180E-03    rms(broyden)= 0.56808E-03
  rms(prec ) = 0.69266E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136581
  -Hartree energ DENC   =       -25.72676302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765629
  PAW double counting   =        17.68399611      -17.72390632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773759
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170229 eV

  energy without entropy =       -6.63170229  energy(sigma->0) =       -6.63170229


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3225: real time      0.3226

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1409614E-05  (-0.9425380E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.39147E-03    rms(broyden)= 0.39109E-03
  rms(prec ) = 0.48394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8644
  2.8644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136581
  -Hartree energ DENC   =       -25.72666909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764218
  PAW double counting   =        17.68376163      -17.72367138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170370 eV

  energy without entropy =       -6.63170370  energy(sigma->0) =       -6.63170370


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0496: real time      0.0497
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1017: real time      0.1018
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3250

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1048081E-05  (-0.7508286E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.44631E-04    rms(broyden)= 0.44393E-04
  rms(prec ) = 0.88682E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8782
  1.0001  2.7562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136581
  -Hartree energ DENC   =       -25.72679859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766062
  PAW double counting   =        17.68379072      -17.72370112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770862
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170475 eV

  energy without entropy =       -6.63170475  energy(sigma->0) =       -6.63170475


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0272: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7994812E-06  (-0.1079560E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136581
  -Hartree energ DENC   =       -25.72678529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765825
  PAW double counting   =        17.68375534      -17.72366566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170555 eV

  energy without entropy =       -6.63170555  energy(sigma->0) =       -6.63170555


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4046     alpha+bet : -0.0552

 val. band max:       -9.8588602147   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1784241016   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6804361131
 Fermi energy:        -9.7836511525

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1784      0.00000
      3       0.0125      0.00000
      4       0.9092      0.00000
      5       0.9177      0.00000
      6       1.3355      0.00000
      7       1.3591      0.00000
      8       1.3882      0.00000
      9       1.7980      0.00000
     10       2.2330      0.00000
     11       2.2516      0.00000
     12       2.6709      0.00000
     13       2.6877      0.00000
     14       2.7240      0.00000
     15       2.8292      0.00000
     16       2.8525      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.001  -0.008  -0.010
  0.001   0.001  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.337   0.006
 -0.005  -0.010  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033   0.175   0.217
 -0.390   0.057   0.005  -0.026  -0.032
 -0.033   0.005   0.000  -0.002  -0.003
  0.175  -0.026  -0.002   0.012   0.014
  0.217  -0.032  -0.003   0.014   0.018


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


    CHARGE:  cpu time      0.1489: real time      0.1489
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0983: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.42531    -2.49516     3.86121    -1.54933    -1.24837     8.12823
  Hartree     9.24553     7.76697     8.71426    -0.22630    -0.18234     1.18717
  E(xc)      -5.58736    -5.72124    -5.63543    -0.02106    -0.01697     0.11050
  Local     -22.68065   -14.54869   -19.75903     1.26182     1.01672    -6.61974
  n-local    -5.23093    -4.83758    -5.08960     0.06186     0.04985    -0.32456
  augment     0.22206     0.24394     0.22993     0.00344     0.00277    -0.01803
  Kinetic    15.28139    19.52700    16.80692     0.66769     0.53796    -3.50293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.31491    -0.05501    -0.86200     0.19812     0.15962    -1.03936
  in kB      -2.10671    -0.08813    -1.38108     0.31742     0.25573    -1.66524
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.102      -0.088      -1.374       0.317       0.257      -1.671

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.220E+01 0.115E+02   -.154E+02 0.236E+01 -.124E+02   0.300E+01 -.461E+00 0.242E+01   -.182E-05 -.114E-05 0.792E-05
   -.143E+02 0.220E+01 -.115E+02   0.154E+02 -.236E+01 0.124E+02   -.300E+01 0.461E+00 -.242E+01   0.182E-05 0.114E-05 -.792E-05
 -----------------------------------------------------------------------------------------------
   -.217E-11 -.253E-10 0.194E-12   0.000E+00 0.000E+00 0.000E+00   0.344E-11 -.880E-11 0.779E-11   0.290E-11 0.299E-10 -.138E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67140      5.05047      4.73524         1.964576     -0.301715      1.582864
      5.32860      4.94953      5.26476        -1.964576      0.301715     -1.582864
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170555 eV

  energy  without entropy=       -6.63170555  energy(sigma->0) =       -6.63170555
 d Force =-0.2535582E-05[-0.519E-04, 0.468E-04]  d Energy =-0.4033439E-06-0.213E-05
 d Force =-0.1500674E-05[ 0.402E-03,-0.405E-03]  d Ewald  =-0.1500718E-05 0.438E-10
 


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


    POTLOK:  cpu time      0.1391: real time      0.1391


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.003921
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.50 K)
  nose potential ES     =        -0.027621
  nose kinetic   EPS    =         0.025123
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630282 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0867: real time      0.0868
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.7965: real time      1.7983


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3408: real time      0.3410

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1611640E-05  (-0.4591403E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.64199E-03    rms(broyden)= 0.63855E-03
  rms(prec ) = 0.75349E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136757
  -Hartree energ DENC   =       -25.72675763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765451
  PAW double counting   =        17.68366681      -17.72357693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170314 eV

  energy without entropy =       -6.63170314  energy(sigma->0) =       -6.63170314


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3224: real time      0.3225

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1689026E-05  (-0.1216887E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.44253E-03    rms(broyden)= 0.44214E-03
  rms(prec ) = 0.52694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8990
  2.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136757
  -Hartree energ DENC   =       -25.72674457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765209
  PAW double counting   =        17.68357196      -17.72348189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170483 eV

  energy without entropy =       -6.63170483  energy(sigma->0) =       -6.63170483


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3244: real time      0.3245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1083349E-05  (-0.8453475E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.50446E-04    rms(broyden)= 0.50196E-04
  rms(prec ) = 0.82836E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8686
  1.0118  2.7254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136757
  -Hartree energ DENC   =       -25.72677284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765578
  PAW double counting   =        17.68335387      -17.72326415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170591 eV

  energy without entropy =       -6.63170591  energy(sigma->0) =       -6.63170591


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1238: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6234331E-06  (-0.9784564E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136757
  -Hartree energ DENC   =       -25.72676740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765464
  PAW double counting   =        17.68336098      -17.72327121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170653 eV

  energy without entropy =       -6.63170653  energy(sigma->0) =       -6.63170653


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4037     alpha+bet : -0.0552

 val. band max:       -9.8588687697   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1774152632   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6814535066
 Fermi energy:        -9.7836512477

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1774      0.00000
      3       0.0123      0.00000
      4       0.9095      0.00000
      5       0.9179      0.00000
      6       1.3382      0.00000
      7       1.3591      0.00000
      8       1.3890      0.00000
      9       1.7988      0.00000
     10       2.2344      0.00000
     11       2.2531      0.00000
     12       2.6711      0.00000
     13       2.6876      0.00000
     14       2.7245      0.00000
     15       2.8305      0.00000
     16       2.8540      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.008  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.034   0.173   0.218
 -0.390   0.057   0.005  -0.025  -0.032
 -0.034   0.005   0.000  -0.002  -0.003
  0.173  -0.025  -0.002   0.011   0.014
  0.218  -0.032  -0.003   0.014   0.018


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


    CHARGE:  cpu time      0.1333: real time      0.1333
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.54746    -2.49230     3.73621    -1.56788    -1.24384     8.09909
  Hartree     9.26373     7.76740     8.69563    -0.22901    -0.18168     1.18292
  E(xc)      -5.58570    -5.72120    -5.63712    -0.02131    -0.01691     0.11010
  Local     -22.78078   -14.55104   -19.65656     1.27693     1.01303    -6.59601
  n-local    -5.23578    -4.83769    -5.08464     0.06261     0.04967    -0.32340
  augment     0.22178     0.24394     0.23021     0.00348     0.00276    -0.01797
  Kinetic    15.22913    19.52579    16.86040     0.67568     0.53601    -3.49037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.33041    -0.05536    -0.84613     0.20049     0.15904    -1.03564
  in kB      -2.13155    -0.08870    -1.35565     0.32122     0.25480    -1.65927
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.126      -0.089      -1.347       0.320       0.256      -1.666

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+02 -.221E+01 0.114E+02   -.155E+02 0.237E+01 -.123E+02   0.302E+01 -.464E+00 0.240E+01   -.139E-05 -.980E-06 -.481E-06
   -.144E+02 0.221E+01 -.114E+02   0.155E+02 -.237E+01 0.123E+02   -.302E+01 0.464E+00 -.240E+01   0.139E-05 0.980E-06 0.481E-06
 -----------------------------------------------------------------------------------------------
   0.150E-11 -.386E-11 0.107E-11   0.000E+00 0.000E+00 0.000E+00   -.223E-11 -.112E-12 -.106E-11   -.975E-12 0.430E-11 -.811E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66943      5.05077      4.73776         1.976353     -0.303513      1.567782
      5.33057      4.94923      5.26224        -1.976353      0.303513     -1.567782
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170653 eV

  energy  without entropy=       -6.63170653  energy(sigma->0) =       -6.63170653
 d Force =-0.3445322E-06[-0.621E-04, 0.614E-04]  d Energy = 0.9846870E-06-0.133E-05
 d Force =-0.1754289E-05[ 0.481E-03,-0.485E-03]  d Ewald  =-0.1754349E-05 0.605E-10
 


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


    POTLOK:  cpu time      0.1357: real time      0.1357


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.004723
  kin. lattice  EKIN_LAT=         0.000000  (temperature   54.81 K)
  nose potential ES     =        -0.032421
  nose kinetic   EPS    =         0.029129
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630276 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7671: real time      1.7690


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0260: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1027
    MIXING:  cpu time      0.0954: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3399

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3479725E-05  (-0.5567125E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.71080E-03    rms(broyden)= 0.70698E-03
  rms(prec ) = 0.83432E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136963
  -Hartree energ DENC   =       -25.72676630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765571
  PAW double counting   =        17.68336346      -17.72327364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773773
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170243 eV

  energy without entropy =       -6.63170243  energy(sigma->0) =       -6.63170243


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3230: real time      0.3231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1865015E-05  (-0.1348160E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.48400E-03    rms(broyden)= 0.48358E-03
  rms(prec ) = 0.57666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8639
  2.8639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136963
  -Hartree energ DENC   =       -25.72671285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764749
  PAW double counting   =        17.68311590      -17.72302580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170429 eV

  energy without entropy =       -6.63170429  energy(sigma->0) =       -6.63170429


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0472: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3219: real time      0.3222

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1022772E-05  (-0.1023923E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.50997E-04    rms(broyden)= 0.50711E-04
  rms(prec ) = 0.87428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8694
  1.0127  2.7262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136963
  -Hartree energ DENC   =       -25.72678723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765795
  PAW double counting   =        17.68303199      -17.72294233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772175
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170532 eV

  energy without entropy =       -6.63170532  energy(sigma->0) =       -6.63170532


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1243: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6328844E-06  (-0.1114078E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136963
  -Hartree energ DENC   =       -25.72677520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765581
  PAW double counting   =        17.68301614      -17.72292640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773237
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170595 eV

  energy without entropy =       -6.63170595  energy(sigma->0) =       -6.63170595


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4032     alpha+bet : -0.0552

 val. band max:       -9.8588661835   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769787537   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6818874298
 Fermi energy:        -9.7836461907

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1770      0.00000
      3       0.0125      0.00000
      4       0.9097      0.00000
      5       0.9178      0.00000
      6       1.3382      0.00000
      7       1.3604      0.00000
      8       1.3894      0.00000
      9       1.8001      0.00000
     10       2.2346      0.00000
     11       2.2536      0.00000
     12       2.6717      0.00000
     13       2.6880      0.00000
     14       2.7243      0.00000
     15       2.8315      0.00000
     16       2.8544      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.008  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.034   0.171   0.220
 -0.390   0.057   0.005  -0.025  -0.032
 -0.034   0.005   0.000  -0.002  -0.003
  0.171  -0.025  -0.002   0.011   0.014
  0.220  -0.032  -0.003   0.014   0.018


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


    CHARGE:  cpu time      0.1348: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.68143    -2.48917     3.59910    -1.58822    -1.23852     8.06486
  Hartree     9.28370     7.76787     8.67519    -0.23198    -0.18090     1.17792
  E(xc)      -5.58389    -5.72116    -5.63897    -0.02159    -0.01684     0.10963
  Local     -22.89060   -14.55360   -19.54417     1.29350     1.00869    -6.56813
  n-local    -5.24109    -4.83781    -5.07921     0.06342     0.04946    -0.32203
  augment     0.22148     0.24393     0.23052     0.00352     0.00275    -0.01789
  Kinetic    15.17178    19.52444    16.91909     0.68445     0.53371    -3.47561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.34744    -0.05576    -0.82870     0.20309     0.15835    -1.03125
  in kB      -2.15884    -0.08934    -1.32773     0.32539     0.25371    -1.65225
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.153      -0.089      -1.317       0.324       0.255      -1.660

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+02 -.223E+01 0.113E+02   -.156E+02 0.239E+01 -.121E+02   0.304E+01 -.467E+00 0.237E+01   0.129E-05 -.133E-05 -.250E-06
   -.145E+02 0.223E+01 -.113E+02   0.156E+02 -.239E+01 0.121E+02   -.304E+01 0.467E+00 -.237E+01   -.129E-05 0.133E-05 0.250E-06
 -----------------------------------------------------------------------------------------------
   0.403E-11 -.415E-11 0.434E-11   0.000E+00 0.000E+00 0.000E+00   0.226E-11 -.112E-10 -.574E-12   -.272E-11 0.437E-11 -.375E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66728      5.05109      4.74055         1.989183     -0.305474      1.551068
      5.33272      4.94891      5.25945        -1.989183      0.305474     -1.551068
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170595 eV

  energy  without entropy=       -6.63170595  energy(sigma->0) =       -6.63170595
 d Force =-0.4541998E-06[-0.753E-04, 0.744E-04]  d Energy =-0.5824874E-06 0.128E-06
 d Force =-0.2066439E-05[ 0.583E-03,-0.587E-03]  d Ewald  =-0.2066525E-05 0.865E-10
 


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


    POTLOK:  cpu time      0.1354: real time      0.1354


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.005766
  kin. lattice  EKIN_LAT=         0.000000  (temperature   66.91 K)
  nose potential ES     =        -0.037569
  nose kinetic   EPS    =         0.033243
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630266 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7655: real time      1.7678


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0700
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3564: real time      0.3564

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4800782E-05  (-0.6839227E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.79017E-03    rms(broyden)= 0.78592E-03
  rms(prec ) = 0.92759E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137209
  -Hartree energ DENC   =       -25.72676492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765602
  PAW double counting   =        17.68298631      -17.72289644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774000
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170052 eV

  energy without entropy =       -6.63170052  energy(sigma->0) =       -6.63170052


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1180: real time      0.1180
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3417

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2322552E-05  (-0.1628284E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.53627E-03    rms(broyden)= 0.53582E-03
  rms(prec ) = 0.63901E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8523
  2.8523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137209
  -Hartree energ DENC   =       -25.72671697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764784
  PAW double counting   =        17.68281754      -17.72272730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778247
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170284 eV

  energy without entropy =       -6.63170284  energy(sigma->0) =       -6.63170284


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1199: real time      0.1199
    MIXING:  cpu time      0.0990: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1241119E-05  (-0.1244314E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.55019E-04    rms(broyden)= 0.54699E-04
  rms(prec ) = 0.95833E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  1.0129  2.7262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137209
  -Hartree energ DENC   =       -25.72677971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765708
  PAW double counting   =        17.68263035      -17.72254065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170408 eV

  energy without entropy =       -6.63170408  energy(sigma->0) =       -6.63170408


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1278: real time      0.1278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7350107E-06  (-0.1323961E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137209
  -Hartree energ DENC   =       -25.72677244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765560
  PAW double counting   =        17.68262020      -17.72253043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773626
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170481 eV

  energy without entropy =       -6.63170481  energy(sigma->0) =       -6.63170481


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8588681301   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773362365   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6815318936
 Fermi energy:        -9.7836510886

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0126      0.00000
      4       0.9095      0.00000
      5       0.9174      0.00000
      6       1.3370      0.00000
      7       1.3608      0.00000
      8       1.3890      0.00000
      9       1.8008      0.00000
     10       2.2335      0.00000
     11       2.2530      0.00000
     12       2.6721      0.00000
     13       2.6881      0.00000
     14       2.7236      0.00000
     15       2.8311      0.00000
     16       2.8539      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.008  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.008  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.034   0.169   0.221
 -0.390   0.057   0.005  -0.025  -0.032
 -0.034   0.005   0.000  -0.002  -0.003
  0.169  -0.025  -0.002   0.011   0.014
  0.221  -0.032  -0.003   0.014   0.018


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


    CHARGE:  cpu time      0.1481: real time      0.1481
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0852: real time      0.0852
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0984: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.82924    -2.48571     3.44784    -1.61067    -1.23222     8.02431
  Hartree     9.30573     7.76838     8.65265    -0.23526    -0.17999     1.17199
  E(xc)      -5.58190    -5.72111    -5.64101    -0.02189    -0.01675     0.10908
  Local     -23.01176   -14.55644   -19.42018     1.31178     1.00357    -6.53511
  n-local    -5.24696    -4.83795    -5.07321     0.06431     0.04920    -0.32041
  augment     0.22115     0.24393     0.23087     0.00357     0.00274    -0.01780
  Kinetic    15.10852    19.52297    16.98384     0.69413     0.53100    -3.45813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.36623    -0.05620    -0.80947     0.20596     0.15755    -1.02607
  in kB      -2.18894    -0.09004    -1.29691     0.32999     0.25242    -1.64394
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -2.182      -0.090      -1.284       0.329       0.254      -1.654

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+02 -.224E+01 0.112E+02   -.157E+02 0.241E+01 -.120E+02   0.306E+01 -.470E+00 0.234E+01   -.357E-07 -.122E-05 -.194E-05
   -.146E+02 0.224E+01 -.112E+02   0.157E+02 -.241E+01 0.120E+02   -.306E+01 0.470E+00 -.234E+01   0.357E-07 0.122E-05 0.194E-05
 -----------------------------------------------------------------------------------------------
   0.803E-12 -.144E-11 0.739E-12   0.000E+00 0.000E+00 0.000E+00   -.337E-11 0.177E-11 -.315E-11   -.489E-12 0.159E-11 -.682E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66493      5.05145      4.74367         2.003242     -0.307622      1.532417
      5.33507      4.94855      5.25633        -2.003242      0.307622     -1.532417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170481 eV

  energy  without entropy=       -6.63170481  energy(sigma->0) =       -6.63170481
 d Force =-0.5937414E-06[-0.926E-04, 0.914E-04]  d Energy =-0.1134985E-05 0.541E-06
 d Force =-0.2452563E-05[ 0.717E-03,-0.722E-03]  d Ewald  =-0.2452686E-05 0.123E-09
 


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


    POTLOK:  cpu time      0.1417: real time      0.1417


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.007130
  kin. lattice  EKIN_LAT=         0.000000  (temperature   82.74 K)
  nose potential ES     =        -0.043046
  nose kinetic   EPS    =         0.037370
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630251 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0020
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0961: real time      0.0961
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      1.8678: real time      1.8709


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0700
    SETDIJ:  cpu time      0.0474: real time      0.0477
     EDDAV:  cpu time      0.0266: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3517: real time      0.3520

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6262184E-05  (-0.8506477E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.88084E-03    rms(broyden)= 0.87611E-03
  rms(prec ) = 0.10342E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137502
  -Hartree energ DENC   =       -25.72677257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765798
  PAW double counting   =        17.68259175      -17.72250189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169782 eV

  energy without entropy =       -6.63169782  energy(sigma->0) =       -6.63169782


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1126
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3360: real time      0.3362

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3015389E-05  (-0.2048223E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.59843E-03    rms(broyden)= 0.59792E-03
  rms(prec ) = 0.71301E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8502
  2.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137502
  -Hartree energ DENC   =       -25.72672696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764932
  PAW double counting   =        17.68250095      -17.72241059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170083 eV

  energy without entropy =       -6.63170083  energy(sigma->0) =       -6.63170083


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1164: real time      0.1164
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3408: real time      0.3409

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1580841E-05  (-0.1538401E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.60836E-04    rms(broyden)= 0.60474E-04
  rms(prec ) = 0.10633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8695
  1.0124  2.7266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137502
  -Hartree energ DENC   =       -25.72677325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765654
  PAW double counting   =        17.68219851      -17.72210877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170241 eV

  energy without entropy =       -6.63170241  energy(sigma->0) =       -6.63170241


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1270: real time      0.1272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8827002E-06  (-0.1617281E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137502
  -Hartree energ DENC   =       -25.72677036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765564
  PAW double counting   =        17.68219437      -17.72210457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170330 eV

  energy without entropy =       -6.63170330  energy(sigma->0) =       -6.63170330


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.8588699110   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1779892095   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6808807015
 Fermi energy:        -9.7836573236

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1780      0.00000
      3       0.0127      0.00000
      4       0.9093      0.00000
      5       0.9168      0.00000
      6       1.3354      0.00000
      7       1.3608      0.00000
      8       1.3883      0.00000
      9       1.8011      0.00000
     10       2.2319      0.00000
     11       2.2521      0.00000
     12       2.6724      0.00000
     13       2.6880      0.00000
     14       2.7228      0.00000
     15       2.8301      0.00000
     16       2.8531      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.007  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.034   0.167   0.223
 -0.390   0.057   0.005  -0.025  -0.033
 -0.034   0.005   0.000  -0.002  -0.003
  0.167  -0.025  -0.002   0.010   0.014
  0.223  -0.033  -0.003   0.014   0.019


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


    CHARGE:  cpu time      0.1456: real time      0.1456
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.99317    -2.48188     3.28008    -1.63555    -1.22471     7.97587
  Hartree     9.33017     7.76896     8.62764    -0.23890    -0.17889     1.16492
  E(xc)      -5.57969    -5.72106    -5.64328    -0.02223    -0.01665     0.10843
  Local     -23.14615   -14.55958   -19.28266     1.33204     0.99744    -6.49565
  n-local    -5.25346    -4.83810    -5.06656     0.06531     0.04890    -0.31848
  augment     0.22079     0.24392     0.23124     0.00362     0.00272    -0.01769
  Kinetic    15.03836    19.52133    17.05565     0.70485     0.52776    -3.43725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.38706    -0.05668    -0.78814     0.20915     0.15658    -1.01986
  in kB      -2.22232    -0.09081    -1.26275     0.33509     0.25088    -1.63400
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -2.213      -0.091      -1.246       0.334       0.253      -1.646

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+02 -.226E+01 0.110E+02   -.158E+02 0.243E+01 -.118E+02   0.309E+01 -.474E+00 0.231E+01   -.154E-05 -.112E-05 -.356E-05
   -.147E+02 0.226E+01 -.110E+02   0.158E+02 -.243E+01 0.118E+02   -.309E+01 0.474E+00 -.231E+01   0.154E-05 0.112E-05 0.356E-05
 -----------------------------------------------------------------------------------------------
   -.647E-12 -.127E-12 -.220E-12   0.000E+00 0.000E+00 0.000E+00   0.667E-11 0.656E-11 0.319E-11   0.463E-12 0.211E-12 0.210E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66234      5.05184      4.74717         2.018717     -0.309986      1.511458
      5.33766      4.94816      5.25283        -2.018717      0.309986     -1.511458
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170330 eV

  energy  without entropy=       -6.63170330  energy(sigma->0) =       -6.63170330
 d Force =-0.7851397E-06[-0.115E-03, 0.114E-03]  d Energy =-0.1518263E-05 0.733E-06
 d Force =-0.2932166E-05[ 0.891E-03,-0.897E-03]  d Ewald  =-0.2932349E-05 0.182E-09
 


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


    POTLOK:  cpu time      0.1389: real time      0.1390


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.008922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  103.53 K)
  nose potential ES     =        -0.048831
  nose kinetic   EPS    =         0.041381
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630232 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0876: real time      0.0876
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.8371: real time      1.8393


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0703
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0266: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.0960: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3545: real time      0.3546

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8148368E-05  (-0.1070191E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.98773E-03    rms(broyden)= 0.98242E-03
  rms(prec ) = 0.11597E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72678096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766029
  PAW double counting   =        17.68216849      -17.72207864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772843
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169427 eV

  energy without entropy =       -6.63169427  energy(sigma->0) =       -6.63169427


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3303

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3946533E-05  (-0.2594837E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.67139E-03    rms(broyden)= 0.67082E-03
  rms(prec ) = 0.79982E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8479
  2.8479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72672706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764979
  PAW double counting   =        17.68211648      -17.72202597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169821 eV

  energy without entropy =       -6.63169821  energy(sigma->0) =       -6.63169821


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0472: real time      0.0473
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3349: real time      0.3351

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2036303E-05  (-0.1932249E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.67668E-04    rms(broyden)= 0.67256E-04
  rms(prec ) = 0.11878E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8694
  1.0119  2.7270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72677330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765707
  PAW double counting   =        17.68175705      -17.72166728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170025 eV

  energy without entropy =       -6.63170025  energy(sigma->0) =       -6.63170025


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3344: real time      0.3345

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1062741E-05  (-0.1980922E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.40135E-04    rms(broyden)= 0.40104E-04
  rms(prec ) = 0.91900E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2060
  1.0113  3.1354  2.4713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72677186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765630
  PAW double counting   =        17.68175132      -17.72166151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774055
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170131 eV

  energy without entropy =       -6.63170131  energy(sigma->0) =       -6.63170131


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




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0528: real time      0.0529
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      0.3387: real time      0.3388

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2383044E-05  (-0.1221795E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.11978E-04    rms(broyden)= 0.11973E-04
  rms(prec ) = 0.40723E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1035
  3.4643  2.6904  0.9981  1.2613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72677218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765498
  PAW double counting   =        17.68171940      -17.72162954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170369 eV

  energy without entropy =       -6.63170369  energy(sigma->0) =       -6.63170369


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




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0529: real time      0.0530
    SETDIJ:  cpu time      0.0472: real time      0.0473
     EDDAV:  cpu time      0.0319: real time      0.0320
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3460

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1957311E-05  (-0.6625221E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.11783E-04    rms(broyden)= 0.11783E-04
  rms(prec ) = 0.24844E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4962
  4.8635  3.0347  2.5899  0.9753  1.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72676301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765249
  PAW double counting   =        17.68171659      -17.72162670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775000
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170565 eV

  energy without entropy =       -6.63170565  energy(sigma->0) =       -6.63170565


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




--------------------------------------- Iteration     75(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1066
    MIXING:  cpu time      0.1012: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time      0.3382: real time      0.3383

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1323376E-05  (-0.4881514E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.47367E-05    rms(broyden)= 0.47367E-05
  rms(prec ) = 0.97559E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0061
  7.0787  1.0051  0.9897  3.6354  2.7716  2.5560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72675090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764994
  PAW double counting   =        17.68171613      -17.72162623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170697 eV

  energy without entropy =       -6.63170697  energy(sigma->0) =       -6.63170697


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




--------------------------------------- Iteration     75(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5010397E-06  (-0.1942922E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137855
  -Hartree energ DENC   =       -25.72675023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764960
  PAW double counting   =        17.68171392      -17.72162403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170748 eV

  energy without entropy =       -6.63170748  energy(sigma->0) =       -6.63170748


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:       -9.8588808571   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726926440   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6861882131
 Fermi energy:        -9.7836121396

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1727      0.00000
      3       0.0113      0.00000
      4       0.9108      0.00000
      5       0.9211      0.00000
      6       1.3463      0.00000
      7       1.3610      0.00000
      8       1.3952      0.00000
      9       1.7979      0.00000
     10       2.2494      0.00000
     11       2.2630      0.00000
     12       2.6693      0.00000
     13       2.6855      0.00000
     14       2.7324      0.00000
     15       2.8346      0.00000
     16       2.8626      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.007  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.035   0.164   0.225
 -0.390   0.057   0.005  -0.024  -0.033
 -0.035   0.005   0.000  -0.002  -0.003
  0.164  -0.024  -0.002   0.010   0.014
  0.225  -0.033  -0.003   0.014   0.019


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.1016: real time      0.1016
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.17582    -2.47761     3.09316    -1.66328    -1.21566     7.91751
  Hartree     9.35734     7.76958     8.59983    -0.24294    -0.17757     1.15640
  E(xc)      -5.57720    -5.72100    -5.64581    -0.02261    -0.01652     0.10763
  Local     -23.29581   -14.56308   -19.12949     1.35462     0.99008    -6.44814
  n-local    -5.26070    -4.83827    -5.05914     0.06642     0.04854    -0.31615
  augment     0.22039     0.24391     0.23165     0.00369     0.00270    -0.01756
  Kinetic    14.96033    19.51950    17.13547     0.71678     0.52387    -3.41214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.41009    -0.05722    -0.76459     0.21267     0.15543    -1.01245
  in kB      -2.25922    -0.09167    -1.22500     0.34073     0.24903    -1.62212
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -2.248      -0.091      -1.204       0.339       0.251      -1.637

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+02 -.228E+01 0.109E+02   -.159E+02 0.245E+01 -.116E+02   0.311E+01 -.478E+00 0.228E+01   0.108E-05 -.301E-06 -.110E-05
   -.149E+02 0.228E+01 -.109E+02   0.159E+02 -.245E+01 0.116E+02   -.311E+01 0.478E+00 -.228E+01   -.108E-05 0.301E-06 0.110E-05
 -----------------------------------------------------------------------------------------------
   -.332E-12 0.138E-13 -.639E-13   0.000E+00 0.000E+00 0.000E+00   0.118E-11 0.112E-11 0.752E-11   0.243E-12 -.173E-13 0.169E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65948      5.05228      4.75113         2.035813     -0.312591      1.487747
      5.34052      4.94772      5.24887        -2.035813      0.312591     -1.487747
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170748 eV

  energy  without entropy=       -6.63170748  energy(sigma->0) =       -6.63170748
 d Force =-0.1069445E-05[-0.145E-03, 0.143E-03]  d Energy = 0.4179281E-05-0.525E-05
 d Force =-0.3529600E-05[ 0.112E-02,-0.113E-02]  d Ewald  =-0.3529871E-05 0.271E-09
 


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


    POTLOK:  cpu time      0.1389: real time      0.1389


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.011285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  130.96 K)
  nose potential ES     =        -0.054894
  nose kinetic   EPS    =         0.045104
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630212 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0861: real time      0.0861
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      3.1789: real time      3.1815


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0484: real time      0.0486
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1296248E-04  (-0.1359845E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373254 magnetization 

 Broyden mixing:
  rms(total) = 0.11188E-02    rms(broyden)= 0.11129E-02
  rms(prec ) = 0.13115E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138282
  -Hartree energ DENC   =       -25.72676550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765706
  PAW double counting   =        17.68171156      -17.72162167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774472
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169401 eV

  energy without entropy =       -6.63169401  energy(sigma->0) =       -6.63169401


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5542645E-05  (-0.3210244E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.75785E-03    rms(broyden)= 0.75721E-03
  rms(prec ) = 0.89916E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8370
  2.8370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138282
  -Hartree energ DENC   =       -25.72671786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764899
  PAW double counting   =        17.68186321      -17.72177238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779077
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169955 eV

  energy without entropy =       -6.63169955  energy(sigma->0) =       -6.63169955


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3320

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1522386E-05  (-0.2665746E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.73102E-04    rms(broyden)= 0.72614E-04
  rms(prec ) = 0.11960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  1.0099  2.7293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138282
  -Hartree energ DENC   =       -25.72676966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765394
  PAW double counting   =        17.68129133      -17.72120153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170108 eV

  energy without entropy =       -6.63170108  energy(sigma->0) =       -6.63170108


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7909009E-06  (-0.2650278E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138282
  -Hartree energ DENC   =       -25.72676692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765346
  PAW double counting   =        17.68128708      -17.72119722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774752
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170187 eV

  energy without entropy =       -6.63170187  energy(sigma->0) =       -6.63170187


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3996     alpha+bet : -0.0552

 val. band max:       -9.8588737621   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737904769   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6850832852
 Fermi energy:        -9.7836305936

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1738      0.00000
      3       0.0132      0.00000
      4       0.9109      0.00000
      5       0.9171      0.00000
      6       1.3397      0.00000
      7       1.3681      0.00000
      8       1.3920      0.00000
      9       1.8079      0.00000
     10       2.2376      0.00000
     11       2.2575      0.00000
     12       2.6753      0.00000
     13       2.6902      0.00000
     14       2.7241      0.00000
     15       2.8373      0.00000
     16       2.8583      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.007  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.035   0.161   0.227
 -0.390   0.057   0.005  -0.024  -0.033
 -0.035   0.005   0.000  -0.002  -0.003
  0.161  -0.024  -0.002   0.010   0.014
  0.227  -0.033  -0.003   0.014   0.019


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.38007    -2.47283     2.88415    -1.69428    -1.20468     7.84667
  Hartree     9.38784     7.77030     8.56862    -0.24747    -0.17596     1.14604
  E(xc)      -5.57446    -5.72094    -5.64862    -0.02303    -0.01638     0.10667
  Local     -23.46331   -14.56700   -18.95810     1.37987     0.98114    -6.39042
  n-local    -5.26880    -4.83846    -5.05086     0.06765     0.04810    -0.31332
  augment     0.21995     0.24390     0.23212     0.00376     0.00267    -0.01740
  Kinetic    14.87276    19.51746    17.22511     0.73016     0.51913    -3.38155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.43621    -0.05782    -0.73784     0.21667     0.15401    -1.00332
  in kB      -2.30106    -0.09264    -1.18215     0.34714     0.24676    -1.60750
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -2.288      -0.092      -1.155       0.345       0.250      -1.626

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+02 -.230E+01 0.107E+02   -.161E+02 0.247E+01 -.114E+02   0.314E+01 -.482E+00 0.223E+01   0.515E-05 -.183E-05 -.117E-04
   -.150E+02 0.230E+01 -.107E+02   0.161E+02 -.247E+01 0.114E+02   -.314E+01 0.482E+00 -.223E+01   -.515E-05 0.183E-05 0.117E-04
 -----------------------------------------------------------------------------------------------
   -.858E-12 -.114E-12 -.416E-12   0.000E+00 0.000E+00 0.000E+00   -.454E-11 0.110E-10 -.219E-11   0.695E-12 0.195E-12 0.207E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65631      5.05276      4.75563         2.054778     -0.315472      1.460787
      5.34369      4.94724      5.24437        -2.054778      0.315472     -1.460787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170187 eV

  energy  without entropy=       -6.63170187  energy(sigma->0) =       -6.63170187
 d Force =-0.1486108E-05[-0.184E-03, 0.181E-03]  d Energy =-0.5607591E-05 0.412E-05
 d Force =-0.4274625E-05[ 0.143E-02,-0.143E-02]  d Ewald  =-0.4275041E-05 0.416E-09
 


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


    POTLOK:  cpu time      0.1368: real time      0.1370


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.014407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.19 K)
  nose potential ES     =        -0.061196
  nose kinetic   EPS    =         0.048316
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630175 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.411 BETA=-1.442
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8005: real time      1.8024


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3482

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2706633E-04  (-0.1438713E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.54225E-04    rms(broyden)= 0.54206E-04
  rms(prec ) = 0.17724E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138803
  -Hartree energ DENC   =       -25.72684133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768222
  PAW double counting   =        17.68080528      -17.72071542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167401 eV

  energy without entropy =       -6.63167401  energy(sigma->0) =       -6.63167401


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5684371E-05  (-0.2592226E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.41994E-04    rms(broyden)= 0.41993E-04
  rms(prec ) = 0.15256E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2230
  1.2230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138803
  -Hartree energ DENC   =       -25.72670677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765878
  PAW double counting   =        17.68064271      -17.72055227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167970 eV

  energy without entropy =       -6.63167970  energy(sigma->0) =       -6.63167970


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1218141E-04  (-0.4285580E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.22126E-04    rms(broyden)= 0.22126E-04
  rms(prec ) = 0.94100E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2507
  0.9587  3.5427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138803
  -Hartree energ DENC   =       -25.72682907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766982
  PAW double counting   =        17.68096109      -17.72087136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769681
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169188 eV

  energy without entropy =       -6.63169188  energy(sigma->0) =       -6.63169188


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8978892E-05  (-0.6446629E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.21203E-04    rms(broyden)= 0.21203E-04
  rms(prec ) = 0.41375E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4039
  6.4437  1.0003  2.7677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138803
  -Hartree energ DENC   =       -25.72689365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767353
  PAW double counting   =        17.68110411      -17.72101481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170086 eV

  energy without entropy =       -6.63170086  energy(sigma->0) =       -6.63170086


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




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3339: real time      0.3340

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2620496E-05  (-0.8767099E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.61657E-05    rms(broyden)= 0.61656E-05
  rms(prec ) = 0.13224E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0598
  7.2428  2.8972  1.0496  1.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138803
  -Hartree energ DENC   =       -25.72670219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764225
  PAW double counting   =        17.68063244      -17.72054207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780836
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170348 eV

  energy without entropy =       -6.63170348  energy(sigma->0) =       -6.63170348


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




--------------------------------------- Iteration     77(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1294: real time      0.1295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3529402E-06  (-0.2043024E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138803
  -Hartree energ DENC   =       -25.72672629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764563
  PAW double counting   =        17.68072378      -17.72063365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778775
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170383 eV

  energy without entropy =       -6.63170383  energy(sigma->0) =       -6.63170383


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4019     alpha+bet : -0.0552

 val. band max:       -9.8588938761   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751213454   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6837725307
 Fermi energy:        -9.7836290774

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1751      0.00000
      3       0.0109      0.00000
      4       0.9099      0.00000
      5       0.9226      0.00000
      6       1.3377      0.00000
      7       1.3626      0.00000
      8       1.3914      0.00000
      9       1.7913      0.00000
     10       2.2442      0.00000
     11       2.2591      0.00000
     12       2.6663      0.00000
     13       2.6844      0.00000
     14       2.7346      0.00000
     15       2.8237      0.00000
     16       2.8619      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
 -2.340  -4.032   0.001  -0.004  -0.005
 -4.032  -6.861   0.002  -0.007  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.004  -0.007  -0.001  -0.338   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.035   0.158   0.229
 -0.390   0.057   0.005  -0.023  -0.034
 -0.035   0.005   0.000  -0.002  -0.003
  0.158  -0.023  -0.002   0.009   0.014
  0.229  -0.034  -0.003   0.014   0.020


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


    CHARGE:  cpu time      0.1354: real time      0.1355
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.1000: real time      0.1000
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.60900    -2.46749     2.64988    -1.72901    -1.19128     7.76005
  Hartree     9.42190     7.77109     8.53377    -0.25254    -0.17401     1.13341
  E(xc)      -5.57135    -5.72085    -5.65178    -0.02350    -0.01619     0.10549
  Local     -23.65089   -14.57138   -18.76614     1.40815     0.97022    -6.31990
  n-local    -5.27788    -4.83867    -5.04157     0.06904     0.04757    -0.30987
  augment     0.21945     0.24389     0.23263     0.00383     0.00264    -0.01721
  Kinetic    14.77497    19.51518    17.32518     0.74510     0.51336    -3.34429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.46507    -0.05848    -0.70830     0.22107     0.15231    -0.99233
  in kB      -2.34731    -0.09370    -1.13483     0.35420     0.24402    -1.58988
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -2.331      -0.093      -1.100       0.352       0.248      -1.614

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E+02 -.232E+01 0.104E+02   -.162E+02 0.249E+01 -.112E+02   0.317E+01 -.487E+00 0.219E+01   -.716E-05 0.658E-06 -.487E-05
   -.151E+02 0.232E+01 -.104E+02   0.162E+02 -.249E+01 0.112E+02   -.317E+01 0.487E+00 -.219E+01   0.716E-05 -.658E-06 0.487E-05
 -----------------------------------------------------------------------------------------------
   0.924E-12 -.128E-12 0.448E-12   0.000E+00 0.000E+00 0.000E+00   0.893E-11 0.669E-11 0.349E-11   -.654E-12 0.429E-13 -.417E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65279      5.05330      4.76078         2.075803     -0.318661      1.429985
      5.34721      4.94670      5.23922        -2.075803      0.318661     -1.429985
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170383 eV

  energy  without entropy=       -6.63170383  energy(sigma->0) =       -6.63170383
 d Force =-0.1873226E-05[-0.236E-03, 0.232E-03]  d Energy = 0.1960880E-05-0.383E-05
 d Force =-0.5202375E-05[ 0.183E-02,-0.184E-02]  d Ewald  =-0.5203017E-05 0.642E-09
 


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


    POTLOK:  cpu time      0.1375: real time      0.1377


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631704  see above
  kinetic energy EKIN   =         0.018525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.98 K)
  nose potential ES     =        -0.067685
  nose kinetic   EPS    =         0.050726
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630137 eV

  maximum distance moved by ions :      0.71E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.458
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4590: real time      2.4611


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2279584E-04  (-0.6167312E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373277 magnetization 

 Broyden mixing:
  rms(total) = 0.44838E-04    rms(broyden)= 0.44782E-04
  rms(prec ) = 0.14243E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139438
  -Hartree energ DENC   =       -25.72676199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766675
  PAW double counting   =        17.68068524      -17.72059599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168068 eV

  energy without entropy =       -6.63168068  energy(sigma->0) =       -6.63168068


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3848903E-05  (-0.3983218E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.34789E-04    rms(broyden)= 0.34785E-04
  rms(prec ) = 0.12216E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  1.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139438
  -Hartree energ DENC   =       -25.72690497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768563
  PAW double counting   =        17.68079092      -17.72070199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763493
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168453 eV

  energy without entropy =       -6.63168453  energy(sigma->0) =       -6.63168453


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1045
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6600518E-05  (-0.1481307E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.20609E-04    rms(broyden)= 0.20609E-04
  rms(prec ) = 0.85219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1932
  0.9616  3.4248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139438
  -Hartree energ DENC   =       -25.72678190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766191
  PAW double counting   =        17.68038512      -17.72029522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774185
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169113 eV

  energy without entropy =       -6.63169113  energy(sigma->0) =       -6.63169113


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1028
    MIXING:  cpu time      0.0994: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3313: real time      0.3315

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8293194E-05  (-0.5576429E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.19046E-04    rms(broyden)= 0.19046E-04
  rms(prec ) = 0.34919E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1878
  5.9107  1.0163  2.6363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139438
  -Hartree energ DENC   =       -25.72663235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763237
  PAW double counting   =        17.67995293      -17.71986189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787129
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169942 eV

  energy without entropy =       -6.63169942  energy(sigma->0) =       -6.63169942


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




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3315: real time      0.3316

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2032812E-05  (-0.6494538E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.71746E-05    rms(broyden)= 0.71744E-05
  rms(prec ) = 0.13327E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8971
  6.9124  0.9613  0.9613  2.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139438
  -Hartree energ DENC   =       -25.72683667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766186
  PAW double counting   =        17.68060552      -17.72051617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71769680
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170146 eV

  energy without entropy =       -6.63170146  energy(sigma->0) =       -6.63170146


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




--------------------------------------- Iteration     78(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1298: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2536961E-06  (-0.1338236E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139438
  -Hartree energ DENC   =       -25.72680223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765668
  PAW double counting   =        17.68051510      -17.72042548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170171 eV

  energy without entropy =       -6.63170171  energy(sigma->0) =       -6.63170171


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.8588632953   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758589434   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6830043519
 Fermi energy:        -9.7835665714

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1759      0.00000
      3       0.0125      0.00000
      4       0.9100      0.00000
      5       0.9154      0.00000
      6       1.3251      0.00000
      7       1.3699      0.00000
      8       1.3934      0.00000
      9       1.7961      0.00000
     10       2.2476      0.00000
     11       2.2574      0.00000
     12       2.6718      0.00000
     13       2.6867      0.00000
     14       2.7238      0.00000
     15       2.8151      0.00000
     16       2.8673      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
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.861   0.002  -0.007  -0.010
  0.001   0.002  -0.342  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.339   0.006
 -0.005  -0.010  -0.001   0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.036   0.154   0.232
 -0.390   0.057   0.005  -0.023  -0.034
 -0.036   0.005   0.000  -0.002  -0.003
  0.154  -0.023  -0.002   0.009   0.013
  0.232  -0.034  -0.003   0.013   0.020


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


    CHARGE:  cpu time      0.1362: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.1001: real time      0.1001
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.86576    -2.46149     2.38713    -1.76796    -1.17481     7.65352
  Hartree     9.46016     7.77198     8.49459    -0.25823    -0.17160     1.11784
  E(xc)      -5.56789    -5.72079    -5.65535    -0.02403    -0.01597     0.10404
  Local     -23.86135   -14.57629   -18.55074     1.43987     0.95681    -6.23314
  n-local    -5.28806    -4.83891    -5.03115     0.07060     0.04691    -0.30561
  augment     0.21889     0.24388     0.23318     0.00392     0.00260    -0.01697
  Kinetic    14.66504    19.51258    17.43761     0.76190     0.50626    -3.29836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.49772    -0.05928    -0.67498     0.22606     0.15019    -0.97868
  in kB      -2.39961    -0.09498    -1.08144     0.36218     0.24063    -1.56801
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -2.379      -0.095      -1.035       0.359       0.245      -1.599

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+02 -.235E+01 0.102E+02   -.164E+02 0.252E+01 -.109E+02   0.321E+01 -.493E+00 0.213E+01   0.142E-04 -.174E-05 0.981E-05
   -.153E+02 0.235E+01 -.102E+02   0.164E+02 -.252E+01 0.109E+02   -.321E+01 0.493E+00 -.213E+01   -.142E-04 0.174E-05 -.981E-05
 -----------------------------------------------------------------------------------------------
   -.247E-11 0.249E-12 -.182E-11   0.000E+00 0.000E+00 0.000E+00   -.243E-11 -.546E-11 -.558E-11   0.190E-11 -.242E-12 0.126E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64888      5.05389      4.76669         2.099123     -0.322197      1.394635
      5.35112      4.94611      5.23331        -2.099123      0.322197     -1.394635
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170171 eV

  energy  without entropy=       -6.63170171  energy(sigma->0) =       -6.63170171
 d Force =-0.2118591E-05[-0.304E-03, 0.300E-03]  d Energy =-0.2119652E-05 0.106E-08
 d Force =-0.6351954E-05[ 0.236E-02,-0.237E-02]  d Ewald  =-0.6352952E-05 0.998E-09
 


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


    POTLOK:  cpu time      0.1384: real time      0.1384


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.023930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.69 K)
  nose potential ES     =        -0.074294
  nose kinetic   EPS    =         0.051979
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630087 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.468
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4645: real time      2.4668


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7363486E-05  (-0.2110335E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.20172E-04    rms(broyden)= 0.20130E-04
  rms(prec ) = 0.56434E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140214
  -Hartree energ DENC   =       -25.72652815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761946
  PAW double counting   =        17.67933185      -17.71923960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169409 eV

  energy without entropy =       -6.63169409  energy(sigma->0) =       -6.63169409


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1146615E-05  (-0.1150281E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.26638E-04    rms(broyden)= 0.26634E-04
  rms(prec ) = 0.54919E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3005
  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140214
  -Hartree energ DENC   =       -25.72641598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760172
  PAW double counting   =        17.67933334      -17.71924120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71806169
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169524 eV

  energy without entropy =       -6.63169524  energy(sigma->0) =       -6.63169524


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1339: real time      0.1339

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4600862E-06  (-0.2015028E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140214
  -Hartree energ DENC   =       -25.72649666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761348
  PAW double counting   =        17.67952872      -17.71943712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799269
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169570 eV

  energy without entropy =       -6.63169570  energy(sigma->0) =       -6.63169570


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.8589963439   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1776591770   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6813371669
 Fermi energy:        -9.7837405774

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1777      0.00000
      3       0.0133      0.00000
      4       0.9073      0.00000
      5       0.9130      0.00000
      6       1.3226      0.00000
      7       1.3774      0.00000
      8       1.3869      0.00000
      9       1.8145      0.00000
     10       2.2237      0.00000
     11       2.2513      0.00000
     12       2.6747      0.00000
     13       2.6898      0.00000
     14       2.7161      0.00000
     15       2.8296      0.00000
     16       2.8603      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
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.861   0.002  -0.007  -0.011
  0.001   0.002  -0.342  -0.001  -0.001
 -0.003  -0.007  -0.001  -0.339   0.006
 -0.005  -0.011  -0.001   0.006  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.036   0.150   0.235
 -0.390   0.057   0.005  -0.022  -0.034
 -0.036   0.005   0.000  -0.002  -0.003
  0.150  -0.022  -0.002   0.008   0.013
  0.235  -0.034  -0.003   0.013   0.021


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


    CHARGE:  cpu time      0.1362: real time      0.1370
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0977: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.15329    -2.45478     2.09289    -1.81157    -1.15448     7.52196
  Hartree     9.50307     7.77302     8.45077    -0.26460    -0.16863     1.09863
  E(xc)      -5.56397    -5.72065    -5.65926    -0.02462    -0.01569     0.10225
  Local     -24.09713   -14.58182   -18.30958     1.47539     0.94025    -6.12601
  n-local    -5.29949    -4.83920    -5.01951     0.07234     0.04609    -0.30036
  augment     0.21827     0.24387     0.23381     0.00401     0.00255    -0.01668
  Kinetic    14.54205    19.50983    17.56369     0.78070     0.49750    -3.24167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.53417    -0.05997    -0.63746     0.23165     0.14760    -0.96189
  in kB      -2.45801    -0.09608    -1.02132     0.37114     0.23647    -1.54112
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -2.433      -0.096      -0.960       0.367       0.242      -1.580

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+02 -.238E+01 0.988E+01   -.166E+02 0.255E+01 -.106E+02   0.325E+01 -.499E+00 0.207E+01   -.781E-04 0.110E-04 -.275E-04
   -.155E+02 0.238E+01 -.988E+01   0.166E+02 -.255E+01 0.106E+02   -.325E+01 0.499E+00 -.207E+01   0.781E-04 -.110E-04 0.275E-04
 -----------------------------------------------------------------------------------------------
   0.653E-11 -.682E-12 0.409E-11   0.000E+00 0.000E+00 0.000E+00   0.175E-11 -.114E-11 -.432E-11   -.484E-11 0.606E-12 -.314E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64455      5.05455      4.77349         2.125014     -0.326134      1.354048
      5.35545      4.94545      5.22651        -2.125014      0.326134     -1.354048
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169570 eV

  energy  without entropy=       -6.63169570  energy(sigma->0) =       -6.63169570
 d Force =-0.2077342E-05[-0.393E-03, 0.389E-03]  d Energy =-0.6010480E-05 0.393E-05
 d Force =-0.7762132E-05[ 0.305E-02,-0.307E-02]  d Ewald  =-0.7763698E-05 0.157E-08
 


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


    POTLOK:  cpu time      0.1374: real time      0.1375


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.030944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.08 K)
  nose potential ES     =        -0.080933
  nose kinetic   EPS    =         0.051656
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630028 eV

  maximum distance moved by ions :      0.92E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.429 BETA=-1.471
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.4735: real time      1.4760


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2041408E-05  (-0.1757428E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.11632E-03    rms(broyden)= 0.11630E-03
  rms(prec ) = 0.15140E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141161
  -Hartree energ DENC   =       -25.72820218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07786807
  PAW double counting   =        17.68307804      -17.72299873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71653644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169320 eV

  energy without entropy =       -6.63169320  energy(sigma->0) =       -6.63169320


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7625796E-06  (-0.2084133E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141161
  -Hartree energ DENC   =       -25.72754753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07777015
  PAW double counting   =        17.68155090      -17.72146642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71709911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169396 eV

  energy without entropy =       -6.63169396  energy(sigma->0) =       -6.63169396


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1649       2 -41.1649
 
 
 
 E-fermi :  -9.7833     XC(G=0):  -0.4099     alpha+bet : -0.0552

 val. band max:       -9.8585495525   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1831335893   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6754159632
 Fermi energy:        -9.7833466141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8585      2.00000
      2      -0.1831      0.00000
      3       0.0105      0.00000
      4       0.9072      0.00000
      5       0.9198      0.00000
      6       1.3338      0.00000
      7       1.3468      0.00000
      8       1.3840      0.00000
      9       1.7862      0.00000
     10       2.2261      0.00000
     11       2.2476      0.00000
     12       2.6640      0.00000
     13       2.6816      0.00000
     14       2.7282      0.00000
     15       2.8122      0.00000
     16       2.8518      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
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.860   0.002  -0.006  -0.011
  0.001   0.002  -0.342  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.339   0.006
 -0.005  -0.011  -0.001   0.006  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.037   0.144   0.238
 -0.390   0.057   0.005  -0.021  -0.035
 -0.037   0.005   0.001  -0.002  -0.003
  0.144  -0.021  -0.002   0.008   0.013
  0.238  -0.035  -0.003   0.013   0.021


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


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0847: real time      0.0848
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.47388    -2.44730     1.76483    -1.86018    -1.12935     7.35915
  Hartree     9.55069     7.77401     8.40175    -0.27169    -0.16496     1.07484
  E(xc)      -5.55981    -5.72073    -5.66389    -0.02529    -0.01535     0.10004
  Local     -24.35968   -14.58787   -18.04054     1.51496     0.91977    -5.99332
  n-local    -5.31211    -4.83942    -5.00643     0.07428     0.04509    -0.29385
  augment     0.21758     0.24385     0.23452     0.00412     0.00250    -0.01632
  Kinetic    14.40456    19.50621    17.70368     0.80163     0.48666    -3.17146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.57515    -0.06150    -0.59634     0.23782     0.14436    -0.94093
  in kB      -2.52367    -0.09854    -0.95544     0.38102     0.23129    -1.50753
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.16 kB
  Total+kin.    -2.494      -0.098      -0.874       0.376       0.239      -1.557

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+02 -.241E+01 0.954E+01   -.168E+02 0.259E+01 -.102E+02   0.329E+01 -.505E+00 0.200E+01   0.193E-03 -.317E-04 0.135E-03
   -.157E+02 0.241E+01 -.954E+01   0.168E+02 -.259E+01 0.102E+02   -.329E+01 0.505E+00 -.200E+01   -.193E-03 0.317E-04 -.135E-03
 -----------------------------------------------------------------------------------------------
   -.263E-10 0.359E-11 -.170E-10   0.000E+00 0.000E+00 0.000E+00   -.421E-11 -.203E-11 -.349E-11   0.202E-10 -.207E-11 0.127E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63979      5.05527      4.78132         2.153228     -0.330435      1.307109
      5.36021      4.94473      5.21868        -2.153228      0.330435     -1.307109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169396 eV

  energy  without entropy=       -6.63169396  energy(sigma->0) =       -6.63169396
 d Force =-0.1744240E-05[-0.507E-03, 0.503E-03]  d Energy =-0.1738914E-05-0.533E-08
 d Force =-0.9462502E-05[ 0.394E-02,-0.396E-02]  d Ewald  =-0.9464946E-05 0.244E-08
 


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


    POTLOK:  cpu time      0.1367: real time      0.1367


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631694  see above
  kinetic energy EKIN   =         0.039875
  kin. lattice  EKIN_LAT=         0.000000  (temperature  462.72 K)
  nose potential ES     =        -0.087485
  nose kinetic   EPS    =         0.049327
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629977 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.420 BETA=-1.463
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1372: real time      1.1388


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1027
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3470

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3052206E-05  (-0.2412380E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373289 magnetization 

 Broyden mixing:
  rms(total) = 0.14438E-03    rms(broyden)= 0.14433E-03
  rms(prec ) = 0.18979E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142307
  -Hartree energ DENC   =       -25.72531357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07743893
  PAW double counting   =        17.67645775      -17.71635553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71902722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169015 eV

  energy without entropy =       -6.63169015  energy(sigma->0) =       -6.63169015


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9629599E-06  (-0.9094666E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373289 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142307
  -Hartree energ DENC   =       -25.72618065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07756728
  PAW double counting   =        17.67842267      -17.71832685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71828304
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169111 eV

  energy without entropy =       -6.63169111  energy(sigma->0) =       -6.63169111


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1658       2 -41.1658
 
 
 
 E-fermi :  -9.7839     XC(G=0):  -0.4112     alpha+bet : -0.0552

 val. band max:       -9.8591415217   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1843703565   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6747711652
 Fermi energy:        -9.7839385711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1844      0.00000
      3       0.0104      0.00000
      4       0.9070      0.00000
      5       0.9205      0.00000
      6       1.3314      0.00000
      7       1.3453      0.00000
      8       1.3832      0.00000
      9       1.7830      0.00000
     10       2.2245      0.00000
     11       2.2456      0.00000
     12       2.6630      0.00000
     13       2.6812      0.00000
     14       2.7293      0.00000
     15       2.8091      0.00000
     16       2.8512      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
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.861   0.002  -0.006  -0.011
  0.001   0.002  -0.342  -0.001  -0.001
 -0.003  -0.006  -0.001  -0.339   0.006
 -0.005  -0.011  -0.001   0.006  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.037   0.138   0.241
 -0.390   0.057   0.005  -0.020  -0.035
 -0.037   0.005   0.001  -0.002  -0.003
  0.138  -0.020  -0.002   0.007   0.013
  0.241  -0.035  -0.003   0.013   0.022


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


    CHARGE:  cpu time      0.1411: real time      0.1411
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.82844    -2.43903     1.40201    -1.91393    -1.09832     7.15794
  Hartree     9.60375     7.77541     8.34787    -0.27955    -0.16043     1.04548
  E(xc)      -5.55480    -5.72037    -5.66852    -0.02601    -0.01493     0.09730
  Local     -24.65066   -14.59475   -17.74334     1.55877     0.89452    -5.82961
  n-local    -5.32631    -4.83985    -4.99217     0.07643     0.04385    -0.28584
  augment     0.21682     0.24384     0.23533     0.00425     0.00243    -0.01587
  Kinetic    14.25328    19.50329    17.85949     0.82481     0.47330    -3.08487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.61973    -0.06172    -0.54958     0.24476     0.14042    -0.91547
  in kB      -2.59510    -0.09888    -0.88053     0.39215     0.22498    -1.46674
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.14 kB
  Total+kin.    -2.559      -0.098      -0.773       0.387       0.234      -1.529

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+02 -.245E+01 0.914E+01   -.171E+02 0.262E+01 -.981E+01   0.334E+01 -.513E+00 0.192E+01   -.193E-03 0.269E-04 -.947E-04
   -.159E+02 0.245E+01 -.914E+01   0.171E+02 -.262E+01 0.981E+01   -.334E+01 0.513E+00 -.192E+01   0.193E-03 -.269E-04 0.947E-04
 -----------------------------------------------------------------------------------------------
   0.375E-10 -.551E-11 0.223E-10   0.000E+00 0.000E+00 0.000E+00   0.179E-11 0.631E-11 0.608E-11   -.276E-10 0.367E-11 -.176E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63460      5.05606      4.79032         2.184652     -0.335232      1.253542
      5.36540      4.94394      5.20968        -2.184652      0.335232     -1.253542
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169111 eV

  energy  without entropy=       -6.63169111  energy(sigma->0) =       -6.63169111
 d Force =-0.1604101E-05[-0.651E-03, 0.648E-03]  d Energy =-0.2851826E-05 0.125E-05
 d Force =-0.1145728E-04[ 0.507E-02,-0.509E-02]  d Ewald  =-0.1146105E-04 0.377E-08
 


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


    POTLOK:  cpu time      0.1398: real time      0.1398


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631691  see above
  kinetic energy EKIN   =         0.050911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  590.79 K)
  nose potential ES     =        -0.093805
  nose kinetic   EPS    =         0.044639
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629946 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.399 BETA=-1.443
    WAVPRE:  cpu time      0.0919: real time      0.0920
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0106
     LOOP+:  cpu time      1.1520: real time      1.1536


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0701
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3544: real time      0.3546

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2506105E-06  (-0.2709769E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.34741E-04    rms(broyden)= 0.34298E-04
  rms(prec ) = 0.53155E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143678
  -Hartree energ DENC   =       -25.72689486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766844
  PAW double counting   =        17.68053750      -17.72044844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169040 eV

  energy without entropy =       -6.63169040  energy(sigma->0) =       -6.63169040


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0516
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5336243E-06  (-0.3430360E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143678
  -Hartree energ DENC   =       -25.72671577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764178
  PAW double counting   =        17.68019956      -17.72010951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169093 eV

  energy without entropy =       -6.63169093  energy(sigma->0) =       -6.63169093


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4074     alpha+bet : -0.0552

 val. band max:       -9.8589151001   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1806519475   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6782631526
 Fermi energy:        -9.7836954487

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1807      0.00000
      3       0.0111      0.00000
      4       0.9084      0.00000
      5       0.9196      0.00000
      6       1.3374      0.00000
      7       1.3499      0.00000
      8       1.3858      0.00000
      9       1.7882      0.00000
     10       2.2314      0.00000
     11       2.2498      0.00000
     12       2.6663      0.00000
     13       2.6829      0.00000
     14       2.7298      0.00000
     15       2.8181      0.00000
     16       2.8543      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
 -2.340  -4.032   0.001  -0.003  -0.005
 -4.032  -6.861   0.002  -0.006  -0.011
  0.001   0.002  -0.342  -0.001  -0.002
 -0.003  -0.006  -0.001  -0.340   0.005
 -0.005  -0.011  -0.002   0.005  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.038   0.132   0.245
 -0.390   0.057   0.006  -0.019  -0.036
 -0.038   0.006   0.001  -0.002  -0.003
  0.132  -0.019  -0.002   0.007   0.012
  0.245  -0.036  -0.003   0.012   0.023


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


    CHARGE:  cpu time      0.1412: real time      0.1412
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.21563    -2.43001     1.00581    -1.97260    -1.06021     6.91063
  Hartree     9.66135     7.77668     8.28874    -0.28812    -0.15486     1.00935
  E(xc)      -5.54967    -5.72035    -5.67396    -0.02681    -0.01441     0.09395
  Local     -24.96788   -14.60210   -17.41850     1.60653     0.86347    -5.62813
  n-local    -5.34161    -4.84017    -4.97641     0.07877     0.04232    -0.27596
  augment     0.21598     0.24382     0.23623     0.00438     0.00234    -0.01532
  Kinetic    14.08739    19.49915    18.02877     0.85009     0.45687    -2.97823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.66906    -0.06324    -0.49959     0.25224     0.13552    -0.88373
  in kB      -2.67413    -0.10132    -0.80043     0.40414     0.21713    -1.41589
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.13 kB
  Total+kin.    -2.633      -0.100      -0.660       0.398       0.229      -1.492

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+02 -.248E+01 0.870E+01   -.174E+02 0.266E+01 -.933E+01   0.339E+01 -.520E+00 0.182E+01   -.181E-04 0.103E-05 -.812E-07
   -.162E+02 0.248E+01 -.870E+01   0.174E+02 -.266E+01 0.933E+01   -.339E+01 0.520E+00 -.182E+01   0.181E-04 -.103E-05 0.813E-07
 -----------------------------------------------------------------------------------------------
   -.214E-10 0.367E-11 -.113E-10   0.000E+00 0.000E+00 0.000E+00   -.391E-11 -.118E-10 -.959E-12   0.155E-10 -.285E-11 0.835E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62901      5.05691      4.80062         2.217920     -0.340294      1.191887
      5.37099      4.94309      5.19938        -2.217920      0.340294     -1.191887
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169093 eV

  energy  without entropy=       -6.63169093  energy(sigma->0) =       -6.63169093
 d Force =-0.1891431E-05[-0.827E-03, 0.823E-03]  d Energy =-0.1787252E-06-0.171E-05
 d Force =-0.1370118E-04[ 0.644E-02,-0.646E-02]  d Ewald  =-0.1370686E-04 0.568E-08
 


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


    POTLOK:  cpu time      0.1375: real time      0.1375


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631691  see above
  kinetic energy EKIN   =         0.063950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  742.10 K)
  nose potential ES     =        -0.099709
  nose kinetic   EPS    =         0.037487
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629963 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.365 BETA=-1.409
    WAVPRE:  cpu time      0.0855: real time      0.0856
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0099
     LOOP+:  cpu time      1.1503: real time      1.1519


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3507: real time      0.3508

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1358227E-05  (-0.2287278E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.44258E-04    rms(broyden)= 0.43673E-04
  rms(prec ) = 0.53261E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145285
  -Hartree energ DENC   =       -25.72709700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07769610
  PAW double counting   =        17.68209922      -17.72201330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71751333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168904 eV

  energy without entropy =       -6.63168904  energy(sigma->0) =       -6.63168904


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1801142E-06  (-0.8206410E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145285
  -Hartree energ DENC   =       -25.72695363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767591
  PAW double counting   =        17.68161913      -17.72153130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71763860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168922 eV

  energy without entropy =       -6.63168922  energy(sigma->0) =       -6.63168922


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4025     alpha+bet : -0.0552

 val. band max:       -9.8588193020   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751230319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6836962700
 Fermi energy:        -9.7835156697

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1751      0.00000
      3       0.0133      0.00000
      4       0.9107      0.00000
      5       0.9149      0.00000
      6       1.3253      0.00000
      7       1.3713      0.00000
      8       1.3928      0.00000
      9       1.7892      0.00000
     10       2.2534      0.00000
     11       2.2586      0.00000
     12       2.6732      0.00000
     13       2.6865      0.00000
     14       2.7259      0.00000
     15       2.8148      0.00000
     16       2.8686      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
 -2.340  -4.032   0.001  -0.003  -0.006
 -4.032  -6.861   0.002  -0.006  -0.011
  0.001   0.002  -0.342  -0.001  -0.002
 -0.003  -0.006  -0.001  -0.340   0.005
 -0.006  -0.011  -0.002   0.005  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.038   0.124   0.249
 -0.390   0.057   0.006  -0.018  -0.037
 -0.038   0.006   0.001  -0.002  -0.004
  0.124  -0.018  -0.002   0.006   0.012
  0.249  -0.037  -0.004   0.012   0.023


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


    CHARGE:  cpu time      0.1415: real time      0.1415
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0854: real time      0.0854
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.63075    -2.42034     0.58104    -2.03548    -1.01390     6.60988
  Hartree     9.72318     7.77809     8.22541    -0.29730    -0.14810     0.96542
  E(xc)      -5.54410    -5.72026    -5.67975    -0.02767    -0.01378     0.08986
  Local     -25.30809   -14.61000   -17.07029     1.65773     0.82575    -5.38318
  n-local    -5.35805    -4.84053    -4.95956     0.08129     0.04047    -0.26395
  augment     0.21507     0.24381     0.23721     0.00451     0.00225    -0.01466
  Kinetic    13.90970    19.49492    18.21044     0.87719     0.43691    -2.84861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.72180    -0.06458    -0.44576     0.26028     0.12959    -0.84524
  in kB      -2.75863    -0.10347    -0.71419     0.41701     0.20763    -1.35423
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.12 kB
  Total+kin.    -2.712      -0.102      -0.534       0.410       0.221      -1.446

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E+02 -.252E+01 0.819E+01   -.176E+02 0.270E+01 -.878E+01   0.345E+01 -.529E+00 0.172E+01   0.680E-04 -.964E-05 0.308E-04
   -.164E+02 0.252E+01 -.819E+01   0.176E+02 -.270E+01 0.878E+01   -.345E+01 0.529E+00 -.172E+01   -.680E-04 0.964E-05 -.308E-04
 -----------------------------------------------------------------------------------------------
   -.453E-11 0.143E-12 -.398E-11   0.000E+00 0.000E+00 0.000E+00   0.124E-11 -.116E-11 -.494E-11   0.274E-11 0.294E-12 0.332E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62311      5.05781      4.81228         2.253171     -0.345631      1.122112
      5.37689      4.94219      5.18772        -2.253171      0.345631     -1.122112
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168922 eV

  energy  without entropy=       -6.63168922  energy(sigma->0) =       -6.63168922
 d Force =-0.3147353E-05[-0.103E-02, 0.102E-02]  d Energy =-0.1711737E-05-0.144E-05
 d Force =-0.1606927E-04[ 0.801E-02,-0.804E-02]  d Ewald  =-0.1607751E-04 0.824E-08
 


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


    POTLOK:  cpu time      0.1375: real time      0.1376


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631689  see above
  kinetic energy EKIN   =         0.078375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  909.50 K)
  nose potential ES     =        -0.104983
  nose kinetic   EPS    =         0.028248
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630049 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.316 BETA=-1.358
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.1478: real time      1.1495


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3546: real time      0.3547

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1342460E-04  (-0.2782376E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.26488E-04    rms(broyden)= 0.24742E-04
  rms(prec ) = 0.80200E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147120
  -Hartree energ DENC   =       -25.72658565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763387
  PAW double counting   =        17.68147863      -17.72138583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167561 eV

  energy without entropy =       -6.63167561  energy(sigma->0) =       -6.63167561


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1469875E-05  (-0.7266130E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.25485E-04    rms(broyden)= 0.25405E-04
  rms(prec ) = 0.72795E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3794
  0.3794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147120
  -Hartree energ DENC   =       -25.72652857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762253
  PAW double counting   =        17.68157708      -17.72148474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71802100
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167708 eV

  energy without entropy =       -6.63167708  energy(sigma->0) =       -6.63167708


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3421: real time      0.3423

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1454358E-05  (-0.4460858E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.16849E-04    rms(broyden)= 0.16844E-04
  rms(prec ) = 0.60169E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9603
  0.9428  2.9778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147120
  -Hartree energ DENC   =       -25.72665025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763808
  PAW double counting   =        17.68190650      -17.72181527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71791523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167854 eV

  energy without entropy =       -6.63167854  energy(sigma->0) =       -6.63167854


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5389897E-05  (-0.1174770E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.27186E-04    rms(broyden)= 0.27186E-04
  rms(prec ) = 0.35567E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7775
  2.6207  1.1320  1.5797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147120
  -Hartree energ DENC   =       -25.72705808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768936
  PAW double counting   =        17.68287827      -17.72279065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71756045
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168393 eV

  energy without entropy =       -6.63168393  energy(sigma->0) =       -6.63168393


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




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1290: real time      0.1291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8435653E-06  (-0.2151289E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79147120
  -Hartree energ DENC   =       -25.72669996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763778
  PAW double counting   =        17.68189493      -17.72180393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787122
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168477 eV

  energy without entropy =       -6.63168477  energy(sigma->0) =       -6.63168477


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3987     alpha+bet : -0.0552

 val. band max:       -9.8589356119   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722043537   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6867312582
 Fermi energy:        -9.7836405541

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1722      0.00000
      3       0.0125      0.00000
      4       0.9110      0.00000
      5       0.9186      0.00000
      6       1.3419      0.00000
      7       1.3641      0.00000
      8       1.3985      0.00000
      9       1.7889      0.00000
     10       2.2585      0.00000
     11       2.2666      0.00000
     12       2.6703      0.00000
     13       2.6859      0.00000
     14       2.7316      0.00000
     15       2.8308      0.00000
     16       2.8670      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
 -2.340  -4.032   0.001  -0.003  -0.006
 -4.032  -6.861   0.002  -0.005  -0.011
  0.001   0.002  -0.342  -0.001  -0.002
 -0.003  -0.005  -0.001  -0.340   0.005
 -0.006  -0.011  -0.002   0.005  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.039   0.115   0.253
 -0.390   0.057   0.006  -0.017  -0.037
 -0.039   0.006   0.001  -0.002  -0.004
  0.115  -0.017  -0.002   0.005   0.011
  0.253  -0.037  -0.004   0.011   0.024


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


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.06493    -2.41024     0.13678    -2.10121    -0.95856     6.25026
  Hartree     9.78793     7.77963     8.15923    -0.30690    -0.14002     0.91289
  E(xc)      -5.53819    -5.72007    -5.68570    -0.02856    -0.01303     0.08496
  Local     -25.66408   -14.61831   -16.70616     1.71127     0.78068    -5.09032
  n-local    -5.37529    -4.84096    -4.94198     0.08391     0.03825    -0.24959
  augment     0.21407     0.24378     0.23813     0.00466     0.00213    -0.01386
  Kinetic    13.72395    19.49071    18.40069     0.90552     0.41306    -2.69363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.77692    -0.06572    -0.38926     0.26870     0.12252    -0.79929
  in kB      -2.84695    -0.10530    -0.62366     0.43050     0.19630    -1.28060
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.10 kB
  Total+kin.    -2.798      -0.104      -0.398       0.423       0.212      -1.386

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+02 -.256E+01 0.762E+01   -.179E+02 0.275E+01 -.817E+01   0.350E+01 -.537E+00 0.160E+01   -.175E-04 0.286E-05 -.103E-04
   -.167E+02 0.256E+01 -.762E+01   0.179E+02 -.275E+01 0.817E+01   -.350E+01 0.537E+00 -.160E+01   0.175E-04 -.286E-05 0.103E-04
 -----------------------------------------------------------------------------------------------
   0.598E-11 -.917E-12 0.255E-11   0.000E+00 0.000E+00 0.000E+00   -.617E-11 0.103E-11 -.168E-11   -.603E-11 0.897E-12 -.288E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61704      5.05873      4.82531         2.289580     -0.351140      1.044228
      5.38296      4.94127      5.17469        -2.289580      0.351140     -1.044228
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168477 eV

  energy  without entropy=       -6.63168477  energy(sigma->0) =       -6.63168477
 d Force =-0.4740999E-05[-0.125E-02, 0.124E-02]  d Energy =-0.4447015E-05-0.294E-06
 d Force =-0.1833407E-04[ 0.968E-02,-0.972E-02]  d Ewald  =-0.1834537E-04 0.113E-07
 


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


    POTLOK:  cpu time      0.1379: real time      0.1379


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631685  see above
  kinetic energy EKIN   =         0.092870
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1077.71 K)
  nose potential ES     =        -0.109390
  nose kinetic   EPS    =         0.017994
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630210 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.251 BETA=-1.291
    WAVPRE:  cpu time      0.0857: real time      0.0857
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      2.1617: real time      2.1636


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0697
    SETDIJ:  cpu time      0.0487: real time      0.0489
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1062: real time      0.1062
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3525: real time      0.3527

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1329412E-04  (-0.4469973E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373275 magnetization 

 Broyden mixing:
  rms(total) = 0.38572E-04    rms(broyden)= 0.37027E-04
  rms(prec ) = 0.78900E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149138
  -Hartree energ DENC   =       -25.72676421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765026
  PAW double counting   =        17.68323937      -17.72314849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167063 eV

  energy without entropy =       -6.63167063  energy(sigma->0) =       -6.63167063


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1055
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1419155E-05  (-0.5393383E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.22738E-04    rms(broyden)= 0.22617E-04
  rms(prec ) = 0.63086E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0457
  1.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149138
  -Hartree energ DENC   =       -25.72692840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767474
  PAW double counting   =        17.68349706      -17.72340701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167205 eV

  energy without entropy =       -6.63167205  energy(sigma->0) =       -6.63167205


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3334: real time      0.3334

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1385532E-05  (-0.4429168E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.15286E-04    rms(broyden)= 0.15277E-04
  rms(prec ) = 0.52197E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9038
  1.0279  2.7798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149138
  -Hartree energ DENC   =       -25.72686780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766519
  PAW double counting   =        17.68338026      -17.72329005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167344 eV

  energy without entropy =       -6.63167344  energy(sigma->0) =       -6.63167344


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0926: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time      0.3204: real time      0.3206

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3987111E-05  (-0.6089120E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.13842E-04    rms(broyden)= 0.13841E-04
  rms(prec ) = 0.24138E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7656
  2.8933  1.1634  1.2402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149138
  -Hartree energ DENC   =       -25.72668058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763607
  PAW double counting   =        17.68314838      -17.72305762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167742 eV

  energy without entropy =       -6.63167742  energy(sigma->0) =       -6.63167742


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




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0996: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3322: real time      0.3325

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1142456E-05  (-0.2196096E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.36589E-05    rms(broyden)= 0.36588E-05
  rms(prec ) = 0.76212E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9461
  7.1728  0.9882  0.9882  2.6353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149138
  -Hartree energ DENC   =       -25.72674779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764523
  PAW double counting   =        17.68335629      -17.72326602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167857 eV

  energy without entropy =       -6.63167857  energy(sigma->0) =       -6.63167857


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




--------------------------------------- Iteration     85(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1903481E-06  (-0.6950671E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149138
  -Hartree energ DENC   =       -25.72676680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764781
  PAW double counting   =        17.68339514      -17.72330494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167876 eV

  energy without entropy =       -6.63167876  energy(sigma->0) =       -6.63167876


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3968     alpha+bet : -0.0552

 val. band max:       -9.8589138922   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708325380   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6880813542
 Fermi energy:        -9.7835742584

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1708      0.00000
      3       0.0132      0.00000
      4       0.9111      0.00000
      5       0.9140      0.00000
      6       1.3303      0.00000
      7       1.3825      0.00000
      8       1.3976      0.00000
      9       1.8081      0.00000
     10       2.2530      0.00000
     11       2.2647      0.00000
     12       2.6766      0.00000
     13       2.6893      0.00000
     14       2.7231      0.00000
     15       2.8311      0.00000
     16       2.8745      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
 -2.340  -4.032   0.001  -0.002  -0.006
 -4.032  -6.861   0.002  -0.005  -0.012
  0.001   0.002  -0.342  -0.001  -0.002
 -0.002  -0.005  -0.001  -0.341   0.005
 -0.006  -0.012  -0.002   0.005  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.039   0.106   0.257
 -0.390   0.057   0.006  -0.016  -0.038
 -0.039   0.006   0.001  -0.002  -0.004
  0.106  -0.016  -0.002   0.004   0.010
  0.257  -0.038  -0.004   0.010   0.025


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


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.1002: real time      0.1002
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.50490    -2.40002    -0.31339    -2.16777    -0.89397     5.83023
  Hartree     9.85350     7.78114     8.09212    -0.31662    -0.13058     0.85154
  E(xc)      -5.53226    -5.71995    -5.69179    -0.02947    -0.01215     0.07925
  Local     -26.02471   -14.62669   -16.33714     1.76548     0.72808    -4.74824
  n-local    -5.39274    -4.84136    -4.92413     0.08658     0.03567    -0.23282
  augment     0.21307     0.24375     0.23910     0.00481     0.00198    -0.01294
  Kinetic    13.53564    19.48631    18.59332     0.93421     0.38523    -2.51261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.83286    -0.06707    -0.33217     0.27722     0.11425    -0.74558
  in kB      -2.93656    -0.10746    -0.53219     0.44416     0.18304    -1.19455
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.09 kB
  Total+kin.    -2.888      -0.106      -0.261       0.437       0.200      -1.309

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.170E+02 -.260E+01 0.700E+01   -.182E+02 0.279E+01 -.750E+01   0.356E+01 -.545E+00 0.147E+01   0.382E-05 -.533E-06 0.195E-05
   -.170E+02 0.260E+01 -.700E+01   0.182E+02 -.279E+01 0.750E+01   -.356E+01 0.545E+00 -.147E+01   -.382E-05 0.533E-06 -.195E-05
 -----------------------------------------------------------------------------------------------
   -.263E-12 0.919E-13 -.261E-12   0.000E+00 0.000E+00 0.000E+00   0.775E-11 0.221E-11 -.153E-12   0.150E-12 -.193E-13 0.247E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61098      5.05964      4.83958         2.325826     -0.356600      0.958880
      5.38902      4.94036      5.16042        -2.325826      0.356600     -0.958880
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167876 eV

  energy  without entropy=       -6.63167876  energy(sigma->0) =       -6.63167876
 d Force =-0.5864701E-05[-0.145E-02, 0.144E-02]  d Energy =-0.6013080E-05 0.148E-06
 d Force =-0.2017105E-04[ 0.113E-01,-0.113E-01]  d Ewald  =-0.2018543E-04 0.144E-07
 


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


    POTLOK:  cpu time      0.1381: real time      0.1381


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631679  see above
  kinetic energy EKIN   =         0.105441
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1223.59 K)
  nose potential ES     =        -0.112691
  nose kinetic   EPS    =         0.008517
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630412 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.174 BETA=-1.211
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4655: real time      2.4678


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3470

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6202088E-05  (-0.3704636E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373255 magnetization 

 Broyden mixing:
  rms(total) = 0.39214E-04    rms(broyden)= 0.36540E-04
  rms(prec ) = 0.46562E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151262
  -Hartree energ DENC   =       -25.72676372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764869
  PAW double counting   =        17.68456315      -17.72447329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784623
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167237 eV

  energy without entropy =       -6.63167237  energy(sigma->0) =       -6.63167237


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3295283E-06  (-0.2830375E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151262
  -Hartree energ DENC   =       -25.72659068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762226
  PAW double counting   =        17.68428739      -17.72419646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167269 eV

  energy without entropy =       -6.63167269  energy(sigma->0) =       -6.63167269


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4033     alpha+bet : -0.0552

 val. band max:       -9.8589971259   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762311160   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6827660099
 Fermi energy:        -9.7836544080

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1762      0.00000
      3       0.0138      0.00000
      4       0.9069      0.00000
      5       0.9120      0.00000
      6       1.3074      0.00000
      7       1.3835      0.00000
      8       1.3972      0.00000
      9       1.7983      0.00000
     10       2.2499      0.00000
     11       2.2605      0.00000
     12       2.6751      0.00000
     13       2.6886      0.00000
     14       2.7184      0.00000
     15       2.8061      0.00000
     16       2.8750      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
 -2.340  -4.032   0.001  -0.002  -0.006
 -4.032  -6.861   0.002  -0.004  -0.012
  0.001   0.002  -0.342  -0.001  -0.002
 -0.002  -0.004  -0.001  -0.341   0.004
 -0.006  -0.012  -0.002   0.004  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.040   0.096   0.261
 -0.390   0.057   0.006  -0.014  -0.038
 -0.040   0.006   0.001  -0.001  -0.004
  0.096  -0.014  -0.001   0.003   0.009
  0.261  -0.038  -0.004   0.009   0.026


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.93404    -2.39006    -0.75246    -2.23265    -0.82081     5.35410
  Hartree     9.91747     7.78263     8.02670    -0.32610    -0.11990     0.78200
  E(xc)      -5.52645    -5.71978    -5.69768    -0.03035    -0.01116     0.07279
  Local     -26.37650   -14.63486   -15.97726     1.81832     0.66849    -4.36048
  n-local    -5.40977    -4.84177    -4.90674     0.08917     0.03274    -0.21382
  augment     0.21210     0.24373     0.24007     0.00495     0.00182    -0.01188
  Kinetic    13.35205    19.48210    18.78124     0.96218     0.35370    -2.30743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.88733    -0.06827    -0.27637     0.28553     0.10489    -0.68472
  in kB      -3.02384    -0.10938    -0.44279     0.45747     0.16805    -1.09704
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -2.979      -0.108      -0.133       0.451       0.186      -1.215

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.172E+02 -.264E+01 0.633E+01   -.185E+02 0.283E+01 -.679E+01   0.361E+01 -.553E+00 0.133E+01   -.360E-04 0.632E-05 -.112E-04
   -.172E+02 0.264E+01 -.633E+01   0.185E+02 -.283E+01 0.679E+01   -.361E+01 0.553E+00 -.133E+01   0.360E-04 -.632E-05 0.112E-04
 -----------------------------------------------------------------------------------------------
   -.761E-11 0.239E-11 -.375E-12   0.000E+00 0.000E+00 0.000E+00   -.830E-11 0.492E-11 -.194E-11   0.539E-11 -.115E-11 0.989E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60517      5.06052      4.85485         2.360623     -0.361853      0.867683
      5.39483      4.93948      5.14515        -2.360623      0.361853     -0.867683
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167269 eV

  energy  without entropy=       -6.63167269  energy(sigma->0) =       -6.63167269
 d Force =-0.4738473E-05[-0.160E-02, 0.160E-02]  d Energy =-0.6062908E-05 0.132E-05
 d Force =-0.2121869E-04[ 0.125E-01,-0.125E-01]  d Ewald  =-0.2123539E-04 0.167E-07
 


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


    POTLOK:  cpu time      0.1376: real time      0.1376


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631673  see above
  kinetic energy EKIN   =         0.113819
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1320.80 K)
  nose potential ES     =        -0.114682
  nose kinetic   EPS    =         0.001957
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630579 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.089 BETA=-1.122
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1362: real time      1.1376


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6073516E-05  (-0.3240898E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.63833E-04    rms(broyden)= 0.61259E-04
  rms(prec ) = 0.75850E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153384
  -Hartree energ DENC   =       -25.72641653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07759847
  PAW double counting   =        17.68485717      -17.72476581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71815986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166629 eV

  energy without entropy =       -6.63166629  energy(sigma->0) =       -6.63166629


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1291: real time      0.1292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6934766E-06  (-0.9583353E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153384
  -Hartree energ DENC   =       -25.72647788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760697
  PAW double counting   =        17.68487742      -17.72478615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71810762
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166698 eV

  energy without entropy =       -6.63166698  energy(sigma->0) =       -6.63166698


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1656
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4086     alpha+bet : -0.0552

 val. band max:       -9.8590538077   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1808077795   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6782460282
 Fermi energy:        -9.7837269996

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1808      0.00000
      3       0.0142      0.00000
      4       0.9032      0.00000
      5       0.9103      0.00000
      6       1.2955      0.00000
      7       1.3805      0.00000
      8       1.3947      0.00000
      9       1.7889      0.00000
     10       2.2489      0.00000
     11       2.2554      0.00000
     12       2.6727      0.00000
     13       2.6864      0.00000
     14       2.7151      0.00000
     15       2.7927      0.00000
     16       2.8722      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
 -2.340  -4.032   0.001  -0.002  -0.006
 -4.032  -6.861   0.002  -0.004  -0.012
  0.001   0.002  -0.342  -0.001  -0.002
 -0.002  -0.004  -0.001  -0.341   0.004
 -0.006  -0.012  -0.002   0.004  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041   0.085   0.264
 -0.390   0.057   0.006  -0.013  -0.039
 -0.041   0.006   0.001  -0.001  -0.004
  0.085  -0.013  -0.001   0.003   0.008
  0.264  -0.039  -0.004   0.008   0.026


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


    CHARGE:  cpu time      0.1348: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.33481    -2.38078    -1.16250    -2.29320    -0.74077     4.83300
  Hartree     9.97720     7.78403     7.96561    -0.33494    -0.10821     0.70590
  E(xc)      -5.52103    -5.71964    -5.70319    -0.03117    -0.01007     0.06572
  Local     -26.70503   -14.64248   -15.64118     1.86763     0.60331    -3.93611
  n-local    -5.42567    -4.84215    -4.89049     0.09159     0.02955    -0.19301
  augment     0.21120     0.24371     0.24102     0.00509     0.00164    -0.01073
  Kinetic    13.18060    19.47816    18.95672     0.98827     0.31921    -2.08289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.93818    -0.06941    -0.22425     0.29328     0.09465    -0.61813
  in kB      -3.10531    -0.11121    -0.35929     0.46988     0.15165    -0.99035
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -3.067      -0.110      -0.024       0.464       0.169      -1.103

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.175E+02 -.268E+01 0.564E+01   -.187E+02 0.287E+01 -.605E+01   0.366E+01 -.561E+00 0.118E+01   -.604E-04 0.110E-04 -.170E-04
   -.175E+02 0.268E+01 -.564E+01   0.187E+02 -.287E+01 0.605E+01   -.366E+01 0.561E+00 -.118E+01   0.604E-04 -.110E-04 0.170E-04
 -----------------------------------------------------------------------------------------------
   0.501E-12 -.148E-11 -.373E-13   0.000E+00 0.000E+00 0.000E+00   -.767E-11 0.726E-12 0.147E-11   -.106E-11 0.133E-12 -.523E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59981      5.06133      4.87074         2.392666     -0.366692      0.772753
      5.40019      4.93867      5.12926        -2.392666      0.366692     -0.772753
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166698 eV

  energy  without entropy=       -6.63166698  energy(sigma->0) =       -6.63166698
 d Force =-0.3118391E-05[-0.169E-02, 0.168E-02]  d Energy =-0.5709568E-05 0.259E-05
 d Force =-0.2119438E-04[ 0.131E-01,-0.132E-01]  d Ewald  =-0.2122171E-04 0.273E-07
 


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


    POTLOK:  cpu time      0.1375: real time      0.1375


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.116213
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1348.59 K)
  nose potential ES     =        -0.115225
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630630 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.032
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1403: real time      1.1422


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4450475E-05  (-0.2745982E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.32805E-04    rms(broyden)= 0.27909E-04
  rms(prec ) = 0.45396E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155388
  -Hartree energ DENC   =       -25.72699685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768158
  PAW double counting   =        17.68532713      -17.72523798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767603
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166184 eV

  energy without entropy =       -6.63166184  energy(sigma->0) =       -6.63166184


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4525578E-06  (-0.5852346E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155388
  -Hartree energ DENC   =       -25.72684200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765807
  PAW double counting   =        17.68512778      -17.72503766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780879
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166229 eV

  energy without entropy =       -6.63166229  energy(sigma->0) =       -6.63166229


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4071     alpha+bet : -0.0552

 val. band max:       -9.8589043941   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1794981671   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6794062270
 Fermi energy:        -9.7836308508

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1795      0.00000
      3       0.0142      0.00000
      4       0.9085      0.00000
      5       0.9106      0.00000
      6       1.3181      0.00000
      7       1.3621      0.00000
      8       1.3956      0.00000
      9       1.7773      0.00000
     10       2.2509      0.00000
     11       2.2630      0.00000
     12       2.6724      0.00000
     13       2.6833      0.00000
     14       2.7227      0.00000
     15       2.8046      0.00000
     16       2.8634      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
 -2.340  -4.032   0.001  -0.002  -0.006
 -4.032  -6.861   0.002  -0.003  -0.012
  0.001   0.002  -0.342  -0.001  -0.002
 -0.002  -0.003  -0.001  -0.342   0.003
 -0.006  -0.012  -0.002   0.003  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041   0.075   0.267
 -0.390   0.057   0.006  -0.011  -0.039
 -0.041   0.006   0.001  -0.001  -0.004
  0.075  -0.011  -0.001   0.002   0.008
  0.267  -0.039  -0.004   0.008   0.027


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


    CHARGE:  cpu time      0.1369: real time      0.1370
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.69207    -2.37252    -1.52800    -2.34711    -0.65650     4.28401
  Hartree    10.03041     7.78523     7.91110    -0.34281    -0.09590     0.62571
  E(xc)      -5.51625    -5.71959    -5.70819    -0.03191    -0.00892     0.05824
  Local     -26.99783   -14.64924   -15.34153     1.91153     0.53467    -3.48898
  n-local    -5.43982    -4.84246    -4.87598     0.09374     0.02618    -0.17109
  augment     0.21043     0.24368     0.24181     0.00521     0.00145    -0.00950
  Kinetic    13.02761    19.47452    19.11307     1.01151     0.28289    -1.84627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.98363    -0.07064    -0.17798     0.30016     0.08387    -0.54787
  in kB      -3.17813    -0.11318    -0.28515     0.48091     0.13437    -0.87779
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -3.149      -0.113       0.056       0.476       0.150      -0.978

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 -.271E+01 0.494E+01   -.189E+02 0.290E+01 -.530E+01   0.370E+01 -.567E+00 0.104E+01   0.299E-04 -.322E-05 0.514E-05
   -.177E+02 0.271E+01 -.494E+01   0.189E+02 -.290E+01 0.530E+01   -.370E+01 0.567E+00 -.104E+01   -.299E-04 0.322E-05 -.514E-05
 -----------------------------------------------------------------------------------------------
   0.492E-11 0.399E-12 -.162E-12   0.000E+00 0.000E+00 0.000E+00   -.745E-12 -.120E-10 -.572E-11   -.357E-11 -.723E-12 -.528E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59509      5.06204      4.88675         2.420783     -0.370918      0.676896
      5.40491      4.93796      5.11325        -2.420783      0.370918     -0.676896
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166229 eV

  energy  without entropy=       -6.63166229  energy(sigma->0) =       -6.63166229
 d Force =-0.4017727E-05[-0.168E-02, 0.167E-02]  d Energy =-0.4691394E-05 0.674E-06
 d Force =-0.2001665E-04[ 0.130E-01,-0.131E-01]  d Ewald  =-0.2003298E-04 0.163E-07
 


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


    POTLOK:  cpu time      0.1373: real time      0.1374


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.112069
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1300.50 K)
  nose potential ES     =        -0.114280
  nose kinetic   EPS    =         0.003335
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630538 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.917 BETA=-0.947
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1335: real time      1.1350


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3502: real time      0.3503

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5516143E-05  (-0.2318562E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.37580E-04    rms(broyden)= 0.34122E-04
  rms(prec ) = 0.45016E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157175
  -Hartree energ DENC   =       -25.72683661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765429
  PAW double counting   =        17.68431645      -17.72422523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782341
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165632 eV

  energy without entropy =       -6.63165632  energy(sigma->0) =       -6.63165632


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5994192E-06  (-0.9392135E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157175
  -Hartree energ DENC   =       -25.72689650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766312
  PAW double counting   =        17.68443275      -17.72434212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165692 eV

  energy without entropy =       -6.63165692  energy(sigma->0) =       -6.63165692


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:       -9.8588861704   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1768588132   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6820273573
 Fermi energy:        -9.7836772353

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1769      0.00000
      3       0.0140      0.00000
      4       0.9093      0.00000
      5       0.9159      0.00000
      6       1.3376      0.00000
      7       1.3553      0.00000
      8       1.3927      0.00000
      9       1.7737      0.00000
     10       2.2483      0.00000
     11       2.2686      0.00000
     12       2.6666      0.00000
     13       2.6841      0.00000
     14       2.7331      0.00000
     15       2.8260      0.00000
     16       2.8525      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
 -2.340  -4.032   0.001  -0.001  -0.006
 -4.032  -6.861   0.002  -0.003  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.001  -0.003  -0.000  -0.342   0.003
 -0.006  -0.012  -0.002   0.003  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041   0.064   0.270
 -0.390   0.057   0.006  -0.009  -0.040
 -0.041   0.006   0.001  -0.001  -0.004
  0.064  -0.009  -0.001   0.002   0.007
  0.270  -0.040  -0.004   0.007   0.027


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0118
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.99594    -2.36551    -1.83886    -2.39290    -0.57110     3.72737
  Hartree    10.07571     7.78628     7.86478    -0.34950    -0.08342     0.54441
  E(xc)      -5.51216    -5.71950    -5.71239    -0.03253    -0.00776     0.05068
  Local     -27.24694   -14.65500   -15.08671     1.94883     0.46511    -3.03565
  n-local    -5.45188    -4.84275    -4.86365     0.09557     0.02277    -0.14886
  augment     0.20977     0.24369     0.24246     0.00531     0.00126    -0.00827
  Kinetic    12.89758    19.47155    19.24614     1.03124     0.24609    -1.60639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.02222    -0.07149    -0.13849     0.30602     0.07295    -0.47671
  in kB      -3.23996    -0.11454    -0.22189     0.49030     0.11689    -0.76378
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.08 kB
  Total+kin.    -3.219      -0.114       0.104       0.487       0.129      -0.846

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 -.273E+01 0.426E+01   -.191E+02 0.293E+01 -.456E+01   0.374E+01 -.573E+00 0.892E+00   0.262E-04 -.352E-05 -.118E-05
   -.178E+02 0.273E+01 -.426E+01   0.191E+02 -.293E+01 0.456E+01   -.374E+01 0.573E+00 -.892E+00   -.262E-04 0.352E-05 0.118E-05
 -----------------------------------------------------------------------------------------------
   -.288E-12 0.518E-12 -.985E-12   0.000E+00 0.000E+00 0.000E+00   0.227E-11 0.979E-12 0.333E-11   0.294E-12 -.126E-11 0.199E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59112      5.06264      4.90242         2.444514     -0.374480      0.583261
      5.40888      4.93736      5.09758        -2.444514      0.374480     -0.583261
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165692 eV

  energy  without entropy=       -6.63165692  energy(sigma->0) =       -6.63165692
 d Force =-0.4170781E-05[-0.157E-02, 0.156E-02]  d Energy =-0.5369281E-05 0.120E-05
 d Force =-0.1785902E-04[ 0.122E-01,-0.123E-01]  d Ewald  =-0.1787263E-04 0.136E-07
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631657  see above
  kinetic energy EKIN   =         0.102333
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1187.51 K)
  nose potential ES     =        -0.111917
  nose kinetic   EPS    =         0.010890
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630351 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.842 BETA=-0.872
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1371: real time      1.1385


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2192705E-05  (-0.1667891E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.45101E-04    rms(broyden)= 0.42672E-04
  rms(prec ) = 0.50421E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158685
  -Hartree energ DENC   =       -25.72688158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765850
  PAW double counting   =        17.68336470      -17.72327402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779499
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165413 eV

  energy without entropy =       -6.63165413  energy(sigma->0) =       -6.63165413


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6962542E-06  (-0.4396028E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158685
  -Hartree energ DENC   =       -25.72687746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765804
  PAW double counting   =        17.68337566      -17.72328515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165483 eV

  energy without entropy =       -6.63165483  energy(sigma->0) =       -6.63165483


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4067     alpha+bet : -0.0552

 val. band max:       -9.8588995981   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785853353   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803142627
 Fermi energy:        -9.7837092004

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0134      0.00000
      4       0.9096      0.00000
      5       0.9164      0.00000
      6       1.3283      0.00000
      7       1.3634      0.00000
      8       1.3828      0.00000
      9       1.7804      0.00000
     10       2.2465      0.00000
     11       2.2484      0.00000
     12       2.6658      0.00000
     13       2.6834      0.00000
     14       2.7350      0.00000
     15       2.8174      0.00000
     16       2.8493      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
 -2.340  -4.032   0.001  -0.001  -0.006
 -4.032  -6.861   0.002  -0.002  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.342   0.002
 -0.006  -0.012  -0.002   0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.055   0.272
 -0.390   0.057   0.006  -0.008  -0.040
 -0.042   0.006   0.001  -0.001  -0.004
  0.055  -0.008  -0.001   0.001   0.006
  0.272  -0.040  -0.004   0.006   0.028


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.24305    -2.35983    -2.09163    -2.43009    -0.48757     3.18275
  Hartree    10.11254     7.78713     7.82710    -0.35493    -0.07122     0.46487
  E(xc)      -5.50882    -5.71942    -5.71579    -0.03303    -0.00663     0.04328
  Local     -27.44950   -14.65966   -14.87952     1.97911     0.39709    -2.59210
  n-local    -5.46168    -4.84298    -4.85363     0.09706     0.01944    -0.12711
  augment     0.20923     0.24367     0.24302     0.00539     0.00108    -0.00706
  Kinetic    12.79184    19.46911    19.35431     1.04727     0.21010    -1.37169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.05360    -0.07224    -0.10638     0.31078     0.06228    -0.40708
  in kB      -3.29023    -0.11574    -0.17044     0.49792     0.09978    -0.65221
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.09 kB
  Total+kin.    -3.277      -0.115       0.125       0.496       0.109      -0.716

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.275E+01 0.361E+01   -.193E+02 0.295E+01 -.387E+01   0.377E+01 -.577E+00 0.756E+00   0.156E-04 -.287E-05 -.476E-06
   -.180E+02 0.275E+01 -.361E+01   0.193E+02 -.295E+01 0.387E+01   -.377E+01 0.577E+00 -.756E+00   -.156E-04 0.287E-05 0.476E-06
 -----------------------------------------------------------------------------------------------
   -.292E-11 0.109E-11 -.205E-11   0.000E+00 0.000E+00 0.000E+00   0.137E-11 -.511E-11 0.223E-11   0.324E-11 0.896E-12 0.297E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58792      5.06312      4.91733         2.463630     -0.377339      0.494259
      5.41208      4.93688      5.08267        -2.463630      0.377339     -0.494259
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165483 eV

  energy  without entropy=       -6.63165483  energy(sigma->0) =       -6.63165483
 d Force =-0.1583513E-05[-0.139E-02, 0.139E-02]  d Energy =-0.2095870E-05 0.512E-06
 d Force =-0.1508899E-04[ 0.109E-01,-0.109E-01]  d Ewald  =-0.1509938E-04 0.104E-07
 


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


    POTLOK:  cpu time      0.1372: real time      0.1372


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631655  see above
  kinetic energy EKIN   =         0.089011
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1032.93 K)
  nose potential ES     =        -0.108293
  nose kinetic   EPS    =         0.020783
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630153 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.780 BETA=-0.811
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1309: real time      1.1325


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3497: real time      0.3497

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2342557E-06  (-0.1178787E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.18461E-04    rms(broyden)= 0.13753E-04
  rms(prec ) = 0.27102E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159899
  -Hartree energ DENC   =       -25.72671100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763478
  PAW double counting   =        17.68235479      -17.72226437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165437 eV

  energy without entropy =       -6.63165437  energy(sigma->0) =       -6.63165437


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3251785E-06  (-0.1323697E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159899
  -Hartree energ DENC   =       -25.72680783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764922
  PAW double counting   =        17.68249163      -17.72240148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165469 eV

  energy without entropy =       -6.63165469  energy(sigma->0) =       -6.63165469


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4042     alpha+bet : -0.0552

 val. band max:       -9.8589358245   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778970478   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6810387767
 Fermi energy:        -9.7836988286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1779      0.00000
      3       0.0130      0.00000
      4       0.9093      0.00000
      5       0.9114      0.00000
      6       1.3366      0.00000
      7       1.3623      0.00000
      8       1.3844      0.00000
      9       1.8043      0.00000
     10       2.2320      0.00000
     11       2.2520      0.00000
     12       2.6777      0.00000
     13       2.6843      0.00000
     14       2.7205      0.00000
     15       2.8289      0.00000
     16       2.8572      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
 -2.340  -4.032   0.001  -0.001  -0.006
 -4.032  -6.861   0.002  -0.002  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.342   0.002
 -0.006  -0.012  -0.002   0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.045   0.274
 -0.390   0.057   0.006  -0.007  -0.040
 -0.042   0.006   0.001  -0.001  -0.004
  0.045  -0.007  -0.001   0.001   0.005
  0.274  -0.040  -0.004   0.005   0.028


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


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.43586    -2.35542    -2.28885    -2.45904    -0.40837     2.66610
  Hartree    10.14129     7.78778     7.79770    -0.35916    -0.05965     0.38940
  E(xc)      -5.50620    -5.71935    -5.71845    -0.03343    -0.00555     0.03624
  Local     -27.60757   -14.66327   -14.71784     2.00269     0.33258    -2.17133
  n-local    -5.46934    -4.84316    -4.84581     0.09821     0.01628    -0.10648
  augment     0.20881     0.24364     0.24349     0.00546     0.00090    -0.00591
  Kinetic    12.70929    19.46724    19.43875     1.05976     0.17597    -1.14900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.07811    -0.07279    -0.08126     0.31449     0.05215    -0.34097
  in kB      -3.32951    -0.11663    -0.13019     0.50387     0.08356    -0.54630
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.10 kB
  Total+kin.    -3.321      -0.116       0.124       0.503       0.090      -0.592

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 0.300E+01   -.194E+02 0.297E+01 -.322E+01   0.379E+01 -.580E+00 0.629E+00   0.159E-05 -.120E-05 0.513E-05
   -.181E+02 0.277E+01 -.300E+01   0.194E+02 -.297E+01 0.322E+01   -.379E+01 0.580E+00 -.629E+00   -.159E-05 0.120E-05 -.513E-05
 -----------------------------------------------------------------------------------------------
   0.283E-11 0.209E-11 0.218E-11   0.000E+00 0.000E+00 0.000E+00   0.236E-11 -.124E-11 -.523E-11   -.254E-11 -.380E-11 -.331E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58545      5.06349      4.93116         2.478461     -0.379539      0.411521
      5.41455      4.93651      5.06884        -2.478461      0.379539     -0.411521
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165469 eV

  energy  without entropy=       -6.63165469  energy(sigma->0) =       -6.63165469
 d Force =-0.4594681E-06[-0.118E-02, 0.118E-02]  d Energy =-0.1368200E-06-0.323E-06
 d Force =-0.1212699E-04[ 0.923E-02,-0.926E-02]  d Ewald  =-0.1214378E-04 0.168E-07
 


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


    POTLOK:  cpu time      0.1376: real time      0.1379


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631655  see above
  kinetic energy EKIN   =         0.074364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  862.95 K)
  nose potential ES     =        -0.103627
  nose kinetic   EPS    =         0.030906
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630012 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.732 BETA=-0.763
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1372: real time      1.1392


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0305: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3500: real time      0.3501

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3205910E-05  (-0.7062334E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.31013E-04    rms(broyden)= 0.29750E-04
  rms(prec ) = 0.49520E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160831
  -Hartree energ DENC   =       -25.72679828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765131
  PAW double counting   =        17.68180177      -17.72171193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165116 eV

  energy without entropy =       -6.63165116  energy(sigma->0) =       -6.63165116


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6159488E-06  (-0.1527600E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160831
  -Hartree energ DENC   =       -25.72667261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763176
  PAW double counting   =        17.68156382      -17.72147318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799630
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165178 eV

  energy without entropy =       -6.63165178  energy(sigma->0) =       -6.63165178


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4065     alpha+bet : -0.0552

 val. band max:       -9.8589981499   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1807588721   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6782392778
 Fermi energy:        -9.7837746335

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1808      0.00000
      3       0.0125      0.00000
      4       0.9077      0.00000
      5       0.9089      0.00000
      6       1.3237      0.00000
      7       1.3707      0.00000
      8       1.3821      0.00000
      9       1.8073      0.00000
     10       2.2282      0.00000
     11       2.2489      0.00000
     12       2.6781      0.00000
     13       2.6800      0.00000
     14       2.7179      0.00000
     15       2.8294      0.00000
     16       2.8548      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
 -2.340  -4.032   0.001  -0.001  -0.006
 -4.032  -6.861   0.002  -0.002  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.001  -0.002  -0.000  -0.342   0.002
 -0.006  -0.012  -0.002   0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.037   0.275
 -0.390   0.057   0.006  -0.005  -0.040
 -0.042   0.006   0.001  -0.001  -0.004
  0.037  -0.005  -0.001   0.001   0.004
  0.275  -0.040  -0.004   0.004   0.028


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


    CHARGE:  cpu time      0.1364: real time      0.1365
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.58077    -2.35212    -2.43705    -2.48075    -0.33512     2.18816
  Hartree    10.16289     7.78828     7.77562    -0.36233    -0.04895     0.31960
  E(xc)      -5.50423    -5.71929    -5.72043    -0.03372    -0.00456     0.02975
  Local     -27.72636   -14.66599   -14.59637     2.02037     0.27292    -1.78209
  n-local    -5.47509    -4.84330    -4.83993     0.09908     0.01336    -0.08739
  augment     0.20849     0.24364     0.24382     0.00550     0.00074    -0.00486
  Kinetic    12.64729    19.46583    19.50219     1.06911     0.14440    -0.94303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.09649    -0.07320    -0.06240     0.31726     0.04280    -0.27986
  in kB      -3.35896    -0.11728    -0.09997     0.50831     0.06857    -0.44838
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.12 kB
  Total+kin.    -3.354      -0.117       0.111       0.508       0.073      -0.479

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.278E+01 0.245E+01   -.195E+02 0.298E+01 -.263E+01   0.381E+01 -.583E+00 0.514E+00   -.326E-04 0.370E-05 0.245E-05
   -.182E+02 0.278E+01 -.245E+01   0.195E+02 -.298E+01 0.263E+01   -.381E+01 0.583E+00 -.514E+00   0.326E-04 -.370E-05 -.245E-05
 -----------------------------------------------------------------------------------------------
   -.204E-11 -.140E-11 0.434E-11   0.000E+00 0.000E+00 0.000E+00   0.959E-11 0.341E-11 0.184E-11   0.522E-12 -.832E-12 -.625E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58359      5.06377      4.94375         2.489517     -0.381175      0.336222
      5.41641      4.93623      5.05625        -2.489517      0.381175     -0.336222
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165178 eV

  energy  without entropy=       -6.63165178  energy(sigma->0) =       -6.63165178
 d Force =-0.9982609E-06[-0.970E-03, 0.968E-03]  d Energy =-0.2915140E-05 0.192E-05
 d Force =-0.9318170E-05[ 0.757E-02,-0.759E-02]  d Ewald  =-0.9322547E-05 0.438E-08
 


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


    POTLOK:  cpu time      0.1380: real time      0.1380


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.060218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  698.80 K)
  nose potential ES     =        -0.098160
  nose kinetic   EPS    =         0.039647
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629946 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.697 BETA=-0.728
    WAVPRE:  cpu time      0.0907: real time      0.0907
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      1.1479: real time      1.1497


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1100
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3545: real time      0.3547

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1910440E-05  (-0.3298106E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.34284E-04    rms(broyden)= 0.33643E-04
  rms(prec ) = 0.50554E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161519
  -Hartree energ DENC   =       -25.72657238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761843
  PAW double counting   =        17.68090852      -17.72081721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71808823
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164925 eV

  energy without entropy =       -6.63164925  energy(sigma->0) =       -6.63164925


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1298: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6649551E-06  (-0.2487504E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161519
  -Hartree energ DENC   =       -25.72666289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763086
  PAW double counting   =        17.68101341      -17.72092252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71801040
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164992 eV

  energy without entropy =       -6.63164992  energy(sigma->0) =       -6.63164992


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4040     alpha+bet : -0.0552

 val. band max:       -9.8590051986   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1786972566   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803079420
 Fermi energy:        -9.7837342734

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1787      0.00000
      3       0.0126      0.00000
      4       0.9076      0.00000
      5       0.9091      0.00000
      6       1.3184      0.00000
      7       1.3801      0.00000
      8       1.3895      0.00000
      9       1.8075      0.00000
     10       2.2359      0.00000
     11       2.2524      0.00000
     12       2.6756      0.00000
     13       2.6815      0.00000
     14       2.7197      0.00000
     15       2.8322      0.00000
     16       2.8628      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
 -2.340  -4.032   0.001  -0.001  -0.006
 -4.032  -6.861   0.002  -0.001  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.001  -0.001  -0.000  -0.342   0.001
 -0.006  -0.012  -0.002   0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.030   0.276
 -0.390   0.057   0.006  -0.004  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.030  -0.004  -0.000   0.000   0.003
  0.276  -0.041  -0.004   0.003   0.029


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


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0964: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.68595    -2.34974    -2.54460    -2.49645    -0.26865     1.75436
  Hartree    10.17858     7.78864     7.75960    -0.36462    -0.03924     0.25624
  E(xc)      -5.50281    -5.71925    -5.72188    -0.03393    -0.00365     0.02386
  Local     -27.81260   -14.66795   -14.50820     2.03316     0.21879    -1.42880
  n-local    -5.47927    -4.84340    -4.83566     0.09970     0.01071    -0.07007
  augment     0.20828     0.24364     0.24403     0.00554     0.00060    -0.00389
  Kinetic    12.60229    19.46484    19.54825     1.07589     0.11576    -0.75609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.10984    -0.07347    -0.04872     0.31928     0.03431    -0.22439
  in kB      -3.38034    -0.11772    -0.07806     0.51155     0.05497    -0.35951
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.13 kB
  Total+kin.    -3.378      -0.118       0.091       0.511       0.058      -0.380

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 0.196E+01   -.195E+02 0.299E+01 -.210E+01   0.382E+01 -.585E+00 0.411E+00   -.411E-04 0.525E-05 0.132E-05
   -.182E+02 0.279E+01 -.196E+01   0.195E+02 -.299E+01 0.210E+01   -.382E+01 0.585E+00 -.411E+00   0.411E-04 -.525E-05 -.132E-05
 -----------------------------------------------------------------------------------------------
   -.204E-11 -.274E-12 -.879E-12   0.000E+00 0.000E+00 0.000E+00   -.264E-11 -.806E-11 0.187E-11   0.163E-11 0.391E-12 0.232E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58225      5.06396      4.95505         2.497545     -0.382360      0.268683
      5.41775      4.93604      5.04495        -2.497545      0.382360     -0.268683
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164992 eV

  energy  without entropy=       -6.63164992  energy(sigma->0) =       -6.63164992
 d Force =-0.1182609E-05[-0.775E-03, 0.773E-03]  d Energy =-0.1861434E-05 0.679E-06
 d Force =-0.6873382E-05[ 0.605E-02,-0.606E-02]  d Ewald  =-0.6875956E-05 0.257E-08
 


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


    POTLOK:  cpu time      0.1395: real time      0.1395


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.047691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  553.43 K)
  nose potential ES     =        -0.092125
  nose kinetic   EPS    =         0.046138
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629946 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.673 BETA=-0.704
    WAVPRE:  cpu time      0.0925: real time      0.0925
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.1626: real time      1.1643


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1503728E-05  (-0.1024605E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.22978E-04    rms(broyden)= 0.22461E-04
  rms(prec ) = 0.27415E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162006
  -Hartree energ DENC   =       -25.72698356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767360
  PAW double counting   =        17.68087014      -17.72078052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773691
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165075 eV

  energy without entropy =       -6.63165075  energy(sigma->0) =       -6.63165075


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2190257E-06  (-0.2215419E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162006
  -Hartree energ DENC   =       -25.72687584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765758
  PAW double counting   =        17.68074977      -17.72065956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782942
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165097 eV

  energy without entropy =       -6.63165097  energy(sigma->0) =       -6.63165097


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4025     alpha+bet : -0.0552

 val. band max:       -9.8589147117   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758464767   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6830682349
 Fermi energy:        -9.7836692697

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1758      0.00000
      3       0.0136      0.00000
      4       0.9101      0.00000
      5       0.9118      0.00000
      6       1.3322      0.00000
      7       1.3567      0.00000
      8       1.4022      0.00000
      9       1.7887      0.00000
     10       2.2588      0.00000
     11       2.2683      0.00000
     12       2.6747      0.00000
     13       2.6828      0.00000
     14       2.7272      0.00000
     15       2.8187      0.00000
     16       2.8586      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
 -2.340  -4.032   0.001  -0.001  -0.006
 -4.032  -6.861   0.002  -0.001  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.001  -0.001  -0.000  -0.342   0.001
 -0.006  -0.012  -0.002   0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042   0.023   0.276
 -0.390   0.057   0.006  -0.003  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.023  -0.003  -0.000   0.000   0.002
  0.276  -0.041  -0.004   0.002   0.029


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


    CHARGE:  cpu time      0.1445: real time      0.1446
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.75969    -2.34808    -2.61999    -2.50741    -0.20914     1.36589
  Hartree    10.18954     7.78887     7.74834    -0.36622    -0.03055     0.19949
  E(xc)      -5.50184    -5.71926    -5.72293    -0.03408    -0.00284     0.01856
  Local     -27.87301   -14.66930   -14.44639     2.04208     0.17032    -1.11240
  n-local    -5.48218    -4.84346    -4.83266     0.10014     0.00833    -0.05455
  augment     0.20812     0.24363     0.24418     0.00557     0.00046    -0.00303
  Kinetic    12.57069    19.46406    19.58045     1.08061     0.09012    -0.58864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11923    -0.07378    -0.03925     0.32067     0.02671    -0.17468
  in kB      -3.39538    -0.11822    -0.06289     0.51378     0.04279    -0.27987
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.    -3.394      -0.118       0.071       0.514       0.045      -0.292

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 0.152E+01   -.196E+02 0.300E+01 -.163E+01   0.383E+01 -.586E+00 0.319E+00   0.241E-04 -.370E-05 0.143E-05
   -.183E+02 0.280E+01 -.152E+01   0.196E+02 -.300E+01 0.163E+01   -.383E+01 0.586E+00 -.319E+00   -.241E-04 0.370E-05 -.143E-05
 -----------------------------------------------------------------------------------------------
   0.315E-11 -.120E-11 0.220E-11   0.000E+00 0.000E+00 0.000E+00   -.757E-12 0.877E-12 -.189E-11   -.216E-11 0.101E-11 -.117E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58132      5.06410      4.96508         2.503099     -0.383172      0.208704
      5.41868      4.93590      5.03492        -2.503099      0.383172     -0.208704
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165097 eV

  energy  without entropy=       -6.63165097  energy(sigma->0) =       -6.63165097
 d Force =-0.1144572E-05[-0.608E-03, 0.606E-03]  d Energy = 0.1057799E-05-0.220E-05
 d Force =-0.4874135E-05[ 0.474E-02,-0.475E-02]  d Ewald  =-0.4875567E-05 0.143E-08
 


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


    POTLOK:  cpu time      0.1369: real time      0.1370


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.037235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.09 K)
  nose potential ES     =        -0.085727
  nose kinetic   EPS    =         0.050157
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629986 eV

  maximum distance moved by ions :      0.89E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.690
    WAVPRE:  cpu time      0.0922: real time      0.0922
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.1532: real time      1.1550


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1092
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3530: real time      0.3531

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3350957E-05  (-0.6054810E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.12322E-04    rms(broyden)= 0.11916E-04
  rms(prec ) = 0.32901E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162338
  -Hartree energ DENC   =       -25.72679976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764698
  PAW double counting   =        17.68042344      -17.72033236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164740 eV

  energy without entropy =       -6.63164740  energy(sigma->0) =       -6.63164740


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6732822E-06  (-0.3138549E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162338
  -Hartree energ DENC   =       -25.72682928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765126
  PAW double counting   =        17.68049388      -17.72040310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164808 eV

  energy without entropy =       -6.63164808  energy(sigma->0) =       -6.63164808


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4063     alpha+bet : -0.0552

 val. band max:       -9.8589353219   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785157094   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6804196125
 Fermi energy:        -9.7836960796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1785      0.00000
      3       0.0155      0.00000
      4       0.9089      0.00000
      5       0.9104      0.00000
      6       1.3290      0.00000
      7       1.3549      0.00000
      8       1.3945      0.00000
      9       1.7746      0.00000
     10       2.2451      0.00000
     11       2.2702      0.00000
     12       2.6734      0.00000
     13       2.6836      0.00000
     14       2.7262      0.00000
     15       2.8124      0.00000
     16       2.8576      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
 -2.340  -4.032   0.001  -0.000  -0.006
 -4.032  -6.861   0.002  -0.001  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.342   0.001
 -0.006  -0.012  -0.002   0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042   0.017   0.277
 -0.390   0.057   0.006  -0.003  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.017  -0.003  -0.000   0.000   0.002
  0.277  -0.041  -0.004   0.002   0.029


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


    CHARGE:  cpu time      0.1452: real time      0.1452
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0965: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.80941    -2.34698    -2.67081    -2.51475    -0.15632     1.02101
  Hartree    10.19696     7.78905     7.74079    -0.36730    -0.02283     0.14913
  E(xc)      -5.50116    -5.71924    -5.72361    -0.03418    -0.00213     0.01388
  Local     -27.91379   -14.67021   -14.40475     2.04806     0.12731    -0.83153
  n-local    -5.48416    -4.84351    -4.83065     0.10043     0.00623    -0.04078
  augment     0.20801     0.24363     0.24429     0.00558     0.00034    -0.00226
  Kinetic    12.54947    19.46364    19.60222     1.08377     0.06736    -0.44003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12550    -0.07387    -0.03277     0.32162     0.01996    -0.13058
  in kB      -3.40543    -0.11836    -0.05250     0.51529     0.03198    -0.20922
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -3.405      -0.118       0.052       0.515       0.033      -0.217

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 0.114E+01   -.196E+02 0.300E+01 -.122E+01   0.383E+01 -.587E+00 0.238E+00   0.122E-04 -.809E-06 -.395E-05
   -.183E+02 0.280E+01 -.114E+01   0.196E+02 -.300E+01 0.122E+01   -.383E+01 0.587E+00 -.238E+00   -.122E-04 0.809E-06 0.395E-05
 -----------------------------------------------------------------------------------------------
   -.483E-12 0.369E-13 -.485E-12   0.000E+00 0.000E+00 0.000E+00   0.890E-11 -.998E-11 0.253E-11   0.280E-12 0.911E-13 0.249E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58069      5.06419      4.97394         2.506911     -0.383720      0.155825
      5.41931      4.93581      5.02606        -2.506911      0.383720     -0.155825
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164808 eV

  energy  without entropy=       -6.63164808  energy(sigma->0) =       -6.63164808
 d Force =-0.4451460E-06[-0.471E-03, 0.470E-03]  d Energy =-0.2896701E-05 0.245E-05
 d Force =-0.3311978E-05[ 0.368E-02,-0.369E-02]  d Ewald  =-0.3312731E-05 0.753E-09
 


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


    POTLOK:  cpu time      0.1381: real time      0.1382


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.028853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.82 K)
  nose potential ES     =        -0.079139
  nose kinetic   EPS    =         0.051898
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630037 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.682
    WAVPRE:  cpu time      0.0924: real time      0.0924
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      1.1622: real time      1.1637


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3523: real time      0.3524

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8232018E-06  (-0.3618888E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.13237E-04    rms(broyden)= 0.13018E-04
  rms(prec ) = 0.34806E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162551
  -Hartree energ DENC   =       -25.72680512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764784
  PAW double counting   =        17.68039241      -17.72030214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789315
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164823 eV

  energy without entropy =       -6.63164823  energy(sigma->0) =       -6.63164823


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4575678E-06  (-0.9643735E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162551
  -Hartree energ DENC   =       -25.72680146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764721
  PAW double counting   =        17.68036910      -17.72027873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164868 eV

  energy without entropy =       -6.63164868  energy(sigma->0) =       -6.63164868


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4061     alpha+bet : -0.0552

 val. band max:       -9.8589483698   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780883182   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6808600516
 Fermi energy:        -9.7836749319

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1781      0.00000
      3       0.0159      0.00000
      4       0.9084      0.00000
      5       0.9092      0.00000
      6       1.3245      0.00000
      7       1.3627      0.00000
      8       1.3907      0.00000
      9       1.7768      0.00000
     10       2.2453      0.00000
     11       2.2702      0.00000
     12       2.6778      0.00000
     13       2.6832      0.00000
     14       2.7220      0.00000
     15       2.8127      0.00000
     16       2.8633      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
 -2.340  -4.032   0.001  -0.000  -0.006
 -4.032  -6.861   0.002  -0.001  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.000  -0.001  -0.000  -0.342   0.001
 -0.006  -0.012  -0.002   0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.012   0.277
 -0.390   0.057   0.006  -0.002  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.012  -0.002  -0.000   0.000   0.001
  0.277  -0.041  -0.004   0.001   0.029


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


    CHARGE:  cpu time      0.1403: real time      0.1403
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.84124    -2.34629    -2.70332    -2.51941    -0.10966     0.71628
  Hartree    10.20170     7.78915     7.73594    -0.36797    -0.01602     0.10462
  E(xc)      -5.50073    -5.71922    -5.72404    -0.03425    -0.00149     0.00974
  Local     -27.93986   -14.67077   -14.37810     2.05185     0.08931    -0.58336
  n-local    -5.48542    -4.84354    -4.82936     0.10062     0.00437    -0.02861
  augment     0.20794     0.24363     0.24437     0.00559     0.00024    -0.00159
  Kinetic    12.53585    19.46333    19.61610     1.08578     0.04725    -0.30870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12953    -0.07398    -0.02866     0.32221     0.01400    -0.09161
  in kB      -3.41188    -0.11852    -0.04592     0.51623     0.02244    -0.14678
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -3.412      -0.119       0.035       0.516       0.023      -0.151

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 0.797E+00   -.196E+02 0.301E+01 -.854E+00   0.384E+01 -.587E+00 0.167E+00   0.154E-04 -.982E-06 -.418E-06
   -.183E+02 0.280E+01 -.797E+00   0.196E+02 -.301E+01 0.854E+00   -.384E+01 0.587E+00 -.167E+00   -.154E-04 0.982E-06 0.418E-06
 -----------------------------------------------------------------------------------------------
   0.373E-12 0.538E-12 0.277E-12   0.000E+00 0.000E+00 0.000E+00   0.118E-11 0.566E-11 -.163E-12   -.248E-12 -.706E-12 -.180E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58028      5.06425      4.98173         2.509322     -0.384053      0.109246
      5.41972      4.93575      5.01827        -2.509322      0.384053     -0.109246
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164868 eV

  energy  without entropy=       -6.63164868  energy(sigma->0) =       -6.63164868
 d Force = 0.3544330E-06[-0.364E-03, 0.364E-03]  d Energy = 0.6074874E-06-0.253E-06
 d Force =-0.2131327E-05[ 0.285E-02,-0.285E-02]  d Ewald  =-0.2131703E-05 0.375E-09
 


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


    POTLOK:  cpu time      0.1372: real time      0.1372


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.022310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.90 K)
  nose potential ES     =        -0.072500
  nose kinetic   EPS    =         0.051747
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630091 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.680
    WAVPRE:  cpu time      0.0852: real time      0.0852
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1469: real time      1.1484


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3505: real time      0.3506

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2452695E-05  (-0.6057822E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.17368E-04    rms(broyden)= 0.17292E-04
  rms(prec ) = 0.21910E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162677
  -Hartree energ DENC   =       -25.72671795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763618
  PAW double counting   =        17.68017564      -17.72008457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165068 eV

  energy without entropy =       -6.63165068  energy(sigma->0) =       -6.63165068


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1301: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2352304E-06  (-0.5538041E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162677
  -Hartree energ DENC   =       -25.72674154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763904
  PAW double counting   =        17.68023807      -17.72014722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165091 eV

  energy without entropy =       -6.63165091  energy(sigma->0) =       -6.63165091


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:       -9.8589762299   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736083765   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6853678534
 Fermi energy:        -9.7836145930

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1736      0.00000
      3       0.0138      0.00000
      4       0.9078      0.00000
      5       0.9114      0.00000
      6       1.3186      0.00000
      7       1.3850      0.00000
      8       1.3985      0.00000
      9       1.8034      0.00000
     10       2.2549      0.00000
     11       2.2611      0.00000
     12       2.6769      0.00000
     13       2.6849      0.00000
     14       2.7223      0.00000
     15       2.8253      0.00000
     16       2.8782      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
 -2.340  -4.032   0.001  -0.000  -0.006
 -4.032  -6.861   0.002  -0.000  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.343   0.000
 -0.006  -0.012  -0.002   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.008   0.277
 -0.390   0.057   0.006  -0.001  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.008  -0.001  -0.000   0.000   0.001
  0.277  -0.041  -0.004   0.001   0.029


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


    CHARGE:  cpu time      0.1375: real time      0.1376
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.86000    -2.34590    -2.72248    -2.52211    -0.06850     0.44748
  Hartree    10.20451     7.78921     7.73308    -0.36837    -0.01001     0.06535
  E(xc)      -5.50046    -5.71921    -5.72429    -0.03428    -0.00093     0.00608
  Local     -27.95527   -14.67109   -14.36239     2.05405     0.05579    -0.36443
  n-local    -5.48617    -4.84356    -4.82860     0.10073     0.00273    -0.01787
  augment     0.20789     0.24362     0.24443     0.00560     0.00015    -0.00099
  Kinetic    12.52779    19.46318    19.62436     1.08694     0.02952    -0.19283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13195    -0.07400    -0.02614     0.32256     0.00875    -0.05721
  in kB      -3.41577    -0.11857    -0.04189     0.51680     0.01401    -0.09166
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -3.416      -0.119       0.021       0.517       0.014      -0.094

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 0.497E+00   -.196E+02 0.301E+01 -.534E+00   0.384E+01 -.588E+00 0.104E+00   -.150E-04 0.216E-05 0.958E-06
   -.183E+02 0.280E+01 -.497E+00   0.196E+02 -.301E+01 0.534E+00   -.384E+01 0.588E+00 -.104E+00   0.150E-04 -.216E-05 -.958E-06
 -----------------------------------------------------------------------------------------------
   -.256E-11 -.206E-12 -.563E-12   0.000E+00 0.000E+00 0.000E+00   -.794E-11 -.569E-11 -.171E-12   0.206E-11 0.268E-12 0.330E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58004      5.06428      4.98859         2.510753     -0.384242      0.068204
      5.41996      4.93572      5.01141        -2.510753      0.384242     -0.068204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165091 eV

  energy  without entropy=       -6.63165091  energy(sigma->0) =       -6.63165091
 d Force = 0.3796867E-06[-0.282E-03, 0.282E-03]  d Energy = 0.2230357E-05-0.185E-05
 d Force =-0.1260555E-05[ 0.220E-02,-0.221E-02]  d Ewald  =-0.1260729E-05 0.174E-09
 


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


    POTLOK:  cpu time      0.1401: real time      0.1403


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.017288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  200.61 K)
  nose potential ES     =        -0.065918
  nose kinetic   EPS    =         0.050141
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630141 eV

  maximum distance moved by ions :      0.60E-03

      MLFF:  cpu time      0.0005: real time      0.0038
 Prediction of Wavefunctions ALPHA= 1.657 BETA=-0.682
    WAVPRE:  cpu time      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1517: real time      1.1563


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3477: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1476668E-05  (-0.2679254E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.14625E-04    rms(broyden)= 0.14595E-04
  rms(prec ) = 0.33225E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162740
  -Hartree energ DENC   =       -25.72680974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765026
  PAW double counting   =        17.68043776      -17.72034770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164920 eV

  energy without entropy =       -6.63164920  energy(sigma->0) =       -6.63164920


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




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4235086E-06  (-0.7531753E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162740
  -Hartree energ DENC   =       -25.72679187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764714
  PAW double counting   =        17.68035606      -17.72026578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164963 eV

  energy without entropy =       -6.63164963  energy(sigma->0) =       -6.63164963


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4040     alpha+bet : -0.0552

 val. band max:       -9.8589544973   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785691924   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803853049
 Fermi energy:        -9.7837243146

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1786      0.00000
      3       0.0126      0.00000
      4       0.9092      0.00000
      5       0.9103      0.00000
      6       1.3258      0.00000
      7       1.3712      0.00000
      8       1.3890      0.00000
      9       1.8050      0.00000
     10       2.2358      0.00000
     11       2.2538      0.00000
     12       2.6766      0.00000
     13       2.6825      0.00000
     14       2.7218      0.00000
     15       2.8305      0.00000
     16       2.8560      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
 -2.340  -4.032   0.001  -0.000  -0.006
 -4.032  -6.861   0.002  -0.000  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.343   0.000
 -0.006  -0.012  -0.002   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042   0.004   0.277
 -0.390   0.057   0.006  -0.001  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.004  -0.001  -0.000   0.000   0.000
  0.277  -0.041  -0.004   0.000   0.029


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


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0852: real time      0.0852
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.86936    -2.34572    -2.73202    -2.52340    -0.03218     0.21022
  Hartree    10.20590     7.78923     7.73165    -0.36856    -0.00470     0.03070
  E(xc)      -5.50035    -5.71922    -5.72443    -0.03430    -0.00044     0.00286
  Local     -27.96293   -14.67124   -14.35456     2.05511     0.02621    -0.17121
  n-local    -5.48654    -4.84356    -4.82822     0.10078     0.00128    -0.00840
  augment     0.20787     0.24363     0.24447     0.00560     0.00007    -0.00046
  Kinetic    12.52376    19.46308    19.62843     1.08750     0.01387    -0.09060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13317    -0.07405    -0.02493     0.32272     0.00411    -0.02688
  in kB      -3.41772    -0.11865    -0.03994     0.51705     0.00658    -0.04306
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.418      -0.119       0.009       0.517       0.007      -0.044

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 0.234E+00   -.196E+02 0.301E+01 -.251E+00   0.384E+01 -.588E+00 0.490E-01   -.635E-05 -.212E-06 0.739E-06
   -.183E+02 0.280E+01 -.234E+00   0.196E+02 -.301E+01 0.251E+00   -.384E+01 0.588E+00 -.490E-01   0.635E-05 0.212E-06 -.739E-06
 -----------------------------------------------------------------------------------------------
   0.233E-11 0.493E-13 0.664E-12   0.000E+00 0.000E+00 0.000E+00   -.312E-11 -.660E-11 -.976E-11   -.190E-11 -.302E-12 -.708E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57993      5.06430      4.99464         2.511455     -0.384326      0.032043
      5.42007      4.93570      5.00536        -2.511455      0.384326     -0.032043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164963 eV

  energy  without entropy=       -6.63164963  energy(sigma->0) =       -6.63164963
 d Force = 0.2214599E-06[-0.219E-03, 0.219E-03]  d Energy =-0.1288390E-05 0.151E-05
 d Force =-0.6300261E-06[ 0.171E-02,-0.171E-02]  d Ewald  =-0.6300913E-06 0.652E-10
 


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


    POTLOK:  cpu time      0.1385: real time      0.1385


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.013467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  156.28 K)
  nose potential ES     =        -0.059476
  nose kinetic   EPS    =         0.047479
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630179 eV

  maximum distance moved by ions :      0.53E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.664 BETA=-0.688
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1392: real time      1.1408


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1033170E-05  (-0.1090945E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.13318E-04    rms(broyden)= 0.13290E-04
  rms(prec ) = 0.23919E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162758
  -Hartree energ DENC   =       -25.72674833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763945
  PAW double counting   =        17.67995138      -17.71986017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165024 eV

  energy without entropy =       -6.63165024  energy(sigma->0) =       -6.63165024


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




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2867285E-06  (-0.3073879E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162758
  -Hartree energ DENC   =       -25.72676766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764211
  PAW double counting   =        17.68008520      -17.71999425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792992
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165052 eV

  energy without entropy =       -6.63165052  energy(sigma->0) =       -6.63165052


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4036     alpha+bet : -0.0552

 val. band max:       -9.8589649606   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1774297299   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6815352307
 Fermi energy:        -9.7837774648

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1774      0.00000
      3       0.0132      0.00000
      4       0.9102      0.00000
      5       0.9113      0.00000
      6       1.3388      0.00000
      7       1.3586      0.00000
      8       1.3880      0.00000
      9       1.8040      0.00000
     10       2.2353      0.00000
     11       2.2547      0.00000
     12       2.6804      0.00000
     13       2.6827      0.00000
     14       2.7226      0.00000
     15       2.8265      0.00000
     16       2.8488      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
 -2.340  -4.032   0.001  -0.000  -0.006
 -4.032  -6.861   0.002  -0.000  -0.012
  0.001   0.002  -0.342  -0.000  -0.002
 -0.000  -0.000  -0.000  -0.343   0.000
 -0.006  -0.012  -0.002   0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042   0.000   0.277
 -0.390   0.057   0.006  -0.000  -0.041
 -0.042   0.006   0.001  -0.000  -0.004
  0.000  -0.000  -0.000   0.000   0.000
  0.277  -0.041  -0.004   0.000   0.029


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


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.87203    -2.34569    -2.73472    -2.52370    -0.00004     0.00028
  Hartree    10.20631     7.78924     7.73126    -0.36860    -0.00001     0.00004
  E(xc)      -5.50030    -5.71921    -5.72446    -0.03431    -0.00000     0.00000
  Local     -27.96513   -14.67127   -14.35235     2.05535     0.00003    -0.00023
  n-local    -5.48665    -4.84357    -4.82812     0.10079     0.00000    -0.00001
  augment     0.20786     0.24363     0.24449     0.00560     0.00000    -0.00000
  Kinetic    12.52264    19.46309    19.62960     1.08763     0.00002    -0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13349    -0.07403    -0.02456     0.32276     0.00001    -0.00004
  in kB      -3.41823    -0.11861    -0.03935     0.51711     0.00001    -0.00006
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.418      -0.119      -0.001       0.517       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 0.310E-03   -.196E+02 0.301E+01 -.332E-03   0.384E+01 -.588E+00 0.587E-04   -.171E-04 0.165E-05 0.143E-05
   -.183E+02 0.280E+01 -.310E-03   0.196E+02 -.301E+01 0.332E-03   -.384E+01 0.588E+00 -.587E-04   0.171E-04 -.165E-05 -.143E-05
 -----------------------------------------------------------------------------------------------
   -.516E-11 0.639E-13 -.672E-12   0.000E+00 0.000E+00 -.271E-17   0.513E-11 -.574E-11 -.309E-11   0.395E-11 0.566E-12 0.518E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57989      5.06430      4.99999         2.511674     -0.384340      0.000037
      5.42011      4.93570      5.00001        -2.511674      0.384340     -0.000037
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165052 eV

  energy  without entropy=       -6.63165052  energy(sigma->0) =       -6.63165052
 d Force = 0.7501163E-07[-0.171E-03, 0.171E-03]  d Energy = 0.8963897E-06-0.821E-06
 d Force =-0.1799993E-06[ 0.134E-02,-0.134E-02]  d Ewald  =-0.1800157E-06 0.164E-10
 


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


    POTLOK:  cpu time      0.1371: real time      0.1371


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.010573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  122.70 K)
  nose potential ES     =        -0.053236
  nose kinetic   EPS    =         0.044103
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630210 eV

  maximum distance moved by ions :      0.48E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.675 BETA=-0.696
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1385: real time      1.1400


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1030
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3432

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9091821E-06  (-0.1501497E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.15095E-04    rms(broyden)= 0.15088E-04
  rms(prec ) = 0.17933E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162744
  -Hartree energ DENC   =       -25.72688901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765870
  PAW double counting   =        17.68067237      -17.72058271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165114 eV

  energy without entropy =       -6.63165114  energy(sigma->0) =       -6.63165114


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




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1811945E-06  (-0.2155041E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162744
  -Hartree energ DENC   =       -25.72684700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765265
  PAW double counting   =        17.68049122      -17.72040117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165133 eV

  energy without entropy =       -6.63165133  energy(sigma->0) =       -6.63165133


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4010     alpha+bet : -0.0552

 val. band max:       -9.8589304472   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740850553   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6848453919
 Fermi energy:        -9.7837159374

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1741      0.00000
      3       0.0141      0.00000
      4       0.9107      0.00000
      5       0.9114      0.00000
      6       1.3467      0.00000
      7       1.3586      0.00000
      8       1.3894      0.00000
      9       1.7972      0.00000
     10       2.2523      0.00000
     11       2.2562      0.00000
     12       2.6780      0.00000
     13       2.6835      0.00000
     14       2.7255      0.00000
     15       2.8337      0.00000
     16       2.8534      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.000  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.000   0.000  -0.343  -0.000
 -0.006  -0.012  -0.002  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.003   0.277
 -0.390   0.057   0.006   0.000  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.003   0.000   0.000   0.000  -0.000
  0.277  -0.041  -0.004  -0.000   0.029


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.86999    -2.34576    -2.73260    -2.52331     0.02850    -0.18619
  Hartree    10.20598     7.78922     7.73157    -0.36854     0.00416    -0.02719
  E(xc)      -5.50035    -5.71922    -5.72445    -0.03430     0.00039    -0.00253
  Local     -27.96342   -14.67120   -14.35409     2.05502    -0.02321     0.15163
  n-local    -5.48656    -4.84356    -4.82819     0.10078    -0.00114     0.00744
  augment     0.20787     0.24363     0.24448     0.00560    -0.00006     0.00041
  Kinetic    12.52351    19.46309    19.62864     1.08745    -0.01228     0.08023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13323    -0.07407    -0.02490     0.32270    -0.00364     0.02380
  in kB      -3.41781    -0.11867    -0.03990     0.51702    -0.00583     0.03813
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.418      -0.119      -0.010       0.517      -0.006       0.038

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.207E+00   -.196E+02 0.301E+01 0.222E+00   0.384E+01 -.588E+00 -.434E-01   0.195E-04 -.316E-05 -.305E-05
   -.183E+02 0.280E+01 0.207E+00   0.196E+02 -.301E+01 -.222E+00   -.384E+01 0.588E+00 0.434E-01   -.195E-04 0.316E-05 0.305E-05
 -----------------------------------------------------------------------------------------------
   0.912E-11 -.718E-12 0.780E-12   0.000E+00 0.000E+00 0.000E+00   -.260E-11 0.561E-11 -.430E-11   -.683E-11 0.180E-12 -.103E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57992      5.06429      5.00474         2.511501     -0.384303     -0.028372
      5.42008      4.93571      4.99526        -2.511501      0.384303      0.028372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165133 eV

  energy  without entropy=       -6.63165133  energy(sigma->0) =       -6.63165133
 d Force =-0.7235896E-07[-0.135E-03, 0.135E-03]  d Energy = 0.8036481E-06-0.876E-06
 d Force = 0.1373609E-06[ 0.106E-02,-0.106E-02]  d Ewald  = 0.1373706E-06-0.968E-11
 


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


    POTLOK:  cpu time      0.1369: real time      0.1369


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.008382
  kin. lattice  EKIN_LAT=         0.000000  (temperature   97.27 K)
  nose potential ES     =        -0.047247
  nose kinetic   EPS    =         0.040282
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630234 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.688 BETA=-0.706
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1342: real time      1.1360


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3473: real time      0.3474

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8399947E-06  (-0.1159749E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.84925E-05    rms(broyden)= 0.84822E-05
  rms(prec ) = 0.20091E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162708
  -Hartree energ DENC   =       -25.72671113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763399
  PAW double counting   =        17.67995629      -17.71986508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797789
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165030 eV

  energy without entropy =       -6.63165030  energy(sigma->0) =       -6.63165030


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




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2082784E-06  (-0.2220126E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162708
  -Hartree energ DENC   =       -25.72674365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763860
  PAW double counting   =        17.68009746      -17.72000654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794989
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165051 eV

  energy without entropy =       -6.63165051  energy(sigma->0) =       -6.63165051


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.8589749449   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755301866   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6834447583
 Fermi energy:        -9.7836705513

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1755      0.00000
      3       0.0151      0.00000
      4       0.9092      0.00000
      5       0.9102      0.00000
      6       1.3272      0.00000
      7       1.3664      0.00000
      8       1.3953      0.00000
      9       1.7836      0.00000
     10       2.2518      0.00000
     11       2.2706      0.00000
     12       2.6800      0.00000
     13       2.6821      0.00000
     14       2.7229      0.00000
     15       2.8174      0.00000
     16       2.8685      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.000  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.000   0.000  -0.343  -0.000
 -0.006  -0.012  -0.002  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.006   0.277
 -0.390   0.057   0.006   0.001  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.006   0.001   0.000   0.000  -0.001
  0.277  -0.041  -0.004  -0.001   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.86466    -2.34591    -2.72712    -2.52243     0.05397    -0.35260
  Hartree    10.20520     7.78921     7.73240    -0.36842     0.00788    -0.05150
  E(xc)      -5.50040    -5.71921    -5.72435    -0.03429     0.00073    -0.00479
  Local     -27.95908   -14.67109   -14.35859     2.05431    -0.04395     0.28716
  n-local    -5.48635    -4.84356    -4.82842     0.10074    -0.00215     0.01408
  augment     0.20788     0.24363     0.24445     0.00560    -0.00012     0.00077
  Kinetic    12.52583    19.46319    19.62632     1.08708    -0.02325     0.15195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13252    -0.07399    -0.02557     0.32260    -0.00689     0.04508
  in kB      -3.41667    -0.11855    -0.04096     0.51686    -0.01104     0.07223
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.417      -0.119      -0.017       0.517      -0.011       0.073

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.392E+00   -.196E+02 0.301E+01 0.420E+00   0.384E+01 -.588E+00 -.822E-01   -.767E-05 0.193E-05 0.662E-06
   -.183E+02 0.280E+01 0.392E+00   0.196E+02 -.301E+01 -.420E+00   -.384E+01 0.588E+00 0.822E-01   0.767E-05 -.193E-05 -.662E-06
 -----------------------------------------------------------------------------------------------
   -.120E-10 0.143E-11 -.616E-12   0.000E+00 0.000E+00 0.000E+00   0.348E-11 -.551E-11 -.990E-11   0.899E-11 -.104E-11 0.415E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.57999      5.06428      5.00899         2.511118     -0.384236     -0.053743
      5.42001      4.93572      4.99101        -2.511118      0.384236      0.053743
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165051 eV

  energy  without entropy=       -6.63165051  energy(sigma->0) =       -6.63165051
 d Force =-0.1387400E-06[-0.108E-03, 0.108E-03]  d Energy =-0.8129108E-06 0.674E-06
 d Force = 0.3587510E-06[ 0.842E-03,-0.841E-03]  d Ewald  = 0.3587697E-06-0.187E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.006719
  kin. lattice  EKIN_LAT=         0.000000  (temperature   77.97 K)
  nose potential ES     =        -0.041545
  nose kinetic   EPS    =         0.036226
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630251 eV

  maximum distance moved by ions :      0.38E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1362: real time      1.1379


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5366788E-05  (-0.6444521E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.76009E-03    rms(broyden)= 0.75614E-03
  rms(prec ) = 0.89060E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162657
  -Hartree energ DENC   =       -25.72682161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765230
  PAW double counting   =        17.68038876      -17.72029848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787891
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164494 eV

  energy without entropy =       -6.63164494  energy(sigma->0) =       -6.63164494


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2984181E-05  (-0.1784206E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.52573E-03    rms(broyden)= 0.52523E-03
  rms(prec ) = 0.62322E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8972
  2.8972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162657
  -Hartree energ DENC   =       -25.72670221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763490
  PAW double counting   =        17.68007661      -17.71998586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164792 eV

  energy without entropy =       -6.63164792  energy(sigma->0) =       -6.63164792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1103249E-05  (-0.1316405E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.56674E-04    rms(broyden)= 0.56321E-04
  rms(prec ) = 0.81117E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8707
  1.0101  2.7312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162657
  -Hartree energ DENC   =       -25.72683113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765206
  PAW double counting   =        17.68045322      -17.72036287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787331
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164903 eV

  energy without entropy =       -6.63164903  energy(sigma->0) =       -6.63164903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5780380E-06  (-0.1179473E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162657
  -Hartree energ DENC   =       -25.72681188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764889
  PAW double counting   =        17.68038427      -17.72029382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164960 eV

  energy without entropy =       -6.63164960  energy(sigma->0) =       -6.63164960


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:       -9.8589450324   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720702914   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868747410
 Fermi energy:        -9.7836281466

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1721      0.00000
      3       0.0147      0.00000
      4       0.9117      0.00000
      5       0.9125      0.00000
      6       1.3313      0.00000
      7       1.3718      0.00000
      8       1.3984      0.00000
      9       1.7928      0.00000
     10       2.2575      0.00000
     11       2.2686      0.00000
     12       2.6699      0.00000
     13       2.6884      0.00000
     14       2.7364      0.00000
     15       2.8234      0.00000
     16       2.8707      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.000  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.000   0.000  -0.343  -0.000
 -0.006  -0.012  -0.002  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.008   0.277
 -0.390   0.057   0.006   0.001  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.008   0.001   0.000   0.000  -0.001
  0.277  -0.041  -0.004  -0.001   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0986: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.85705    -2.34611    -2.71932    -2.52121     0.07682    -0.50193
  Hartree    10.20406     7.78917     7.73355    -0.36824     0.01123    -0.07334
  E(xc)      -5.50051    -5.71922    -5.72426    -0.03427     0.00104    -0.00681
  Local     -27.95283   -14.67092   -14.36498     2.05332    -0.06257     0.40882
  n-local    -5.48605    -4.84355    -4.82872     0.10069    -0.00306     0.02004
  augment     0.20790     0.24362     0.24442     0.00559    -0.00017     0.00111
  Kinetic    12.52907    19.46325    19.62297     1.08655    -0.03312     0.21644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13156    -0.07400    -0.02660     0.32244    -0.00983     0.06433
  in kB      -3.41514    -0.11857    -0.04261     0.51660    -0.01575     0.10306
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.415      -0.119      -0.023       0.517      -0.016       0.104

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.558E+00   -.196E+02 0.301E+01 0.598E+00   0.384E+01 -.588E+00 -.117E+00   0.780E-05 -.908E-06 -.147E-04
   -.183E+02 0.280E+01 0.558E+00   0.196E+02 -.301E+01 -.598E+00   -.384E+01 0.588E+00 0.117E+00   -.780E-05 0.908E-06 0.147E-04
 -----------------------------------------------------------------------------------------------
   -.355E-13 0.640E-12 -.668E-13   0.000E+00 0.000E+00 0.000E+00   0.553E-11 0.239E-11 0.206E-11   -.205E-13 -.741E-12 0.779E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58008      5.06427      5.01279         2.510520     -0.384140     -0.076522
      5.41992      4.93573      4.98721        -2.510520      0.384140      0.076522
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164960 eV

  energy  without entropy=       -6.63164960  energy(sigma->0) =       -6.63164960
 d Force =-0.2068572E-06[-0.870E-04, 0.866E-04]  d Energy =-0.9095984E-06 0.703E-06
 d Force = 0.5115879E-06[ 0.679E-03,-0.678E-03]  d Ewald  = 0.5116114E-06-0.235E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631650  see above
  kinetic energy EKIN   =         0.005452
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.27 K)
  nose potential ES     =        -0.036158
  nose kinetic   EPS    =         0.032092
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630263 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7992: real time      1.8010


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0697
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3800195E-05  (-0.5266618E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.68650E-03    rms(broyden)= 0.68289E-03
  rms(prec ) = 0.80656E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162596
  -Hartree energ DENC   =       -25.72679119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764754
  PAW double counting   =        17.68029015      -17.72019958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164522 eV

  energy without entropy =       -6.63164522  energy(sigma->0) =       -6.63164522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2034696E-05  (-0.1400969E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.47279E-03    rms(broyden)= 0.47233E-03
  rms(prec ) = 0.56221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8889
  2.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162596
  -Hartree energ DENC   =       -25.72673826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763860
  PAW double counting   =        17.68030513      -17.72021416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795096
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164726 eV

  energy without entropy =       -6.63164726  energy(sigma->0) =       -6.63164726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3288: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1058017E-05  (-0.9917479E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.51545E-04    rms(broyden)= 0.51228E-04
  rms(prec ) = 0.76276E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8705
  1.0098  2.7311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162596
  -Hartree energ DENC   =       -25.72681359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764953
  PAW double counting   =        17.68046095      -17.72037054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788705
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164832 eV

  energy without entropy =       -6.63164832  energy(sigma->0) =       -6.63164832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6835188E-06  (-0.9187318E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162596
  -Hartree energ DENC   =       -25.72680490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764790
  PAW double counting   =        17.68041372      -17.72032325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789486
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164900 eV

  energy without entropy =       -6.63164900  energy(sigma->0) =       -6.63164900


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:       -9.8589474279   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721797083   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6867677196
 Fermi energy:        -9.7836407311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1722      0.00000
      3       0.0144      0.00000
      4       0.9117      0.00000
      5       0.9130      0.00000
      6       1.3347      0.00000
      7       1.3715      0.00000
      8       1.3961      0.00000
      9       1.7934      0.00000
     10       2.2570      0.00000
     11       2.2638      0.00000
     12       2.6654      0.00000
     13       2.6879      0.00000
     14       2.7402      0.00000
     15       2.8282      0.00000
     16       2.8689      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.000  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.000   0.000  -0.342  -0.000
 -0.006  -0.012  -0.002  -0.000  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.011   0.277
 -0.390   0.057   0.006   0.002  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.011   0.002   0.000   0.000  -0.001
  0.277  -0.041  -0.004  -0.001   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0988: real time      0.0988
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.84788    -2.34633    -2.70992    -2.51978     0.09746    -0.63676
  Hartree    10.20269     7.78914     7.73496    -0.36803     0.01424    -0.09304
  E(xc)      -5.50064    -5.71922    -5.72413    -0.03425     0.00132    -0.00864
  Local     -27.94531   -14.67074   -14.37269     2.05215    -0.07938     0.51863
  n-local    -5.48568    -4.84354    -4.82910     0.10063    -0.00388     0.02543
  augment     0.20793     0.24363     0.24439     0.00559    -0.00021     0.00141
  Kinetic    12.53300    19.46335    19.61895     1.08593    -0.04201     0.27454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.13039    -0.07397    -0.02779     0.32225    -0.01247     0.08157
  in kB      -3.41327    -0.11851    -0.04453     0.51631    -0.01997     0.13069
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.413      -0.119      -0.029       0.516      -0.020       0.131

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.708E+00   -.196E+02 0.301E+01 0.759E+00   0.384E+01 -.587E+00 -.148E+00   0.364E-05 -.392E-06 -.106E-04
   -.183E+02 0.280E+01 0.708E+00   0.196E+02 -.301E+01 -.759E+00   -.384E+01 0.587E+00 0.148E+00   -.364E-05 0.392E-06 0.106E-04
 -----------------------------------------------------------------------------------------------
   -.984E-12 0.124E-11 -.921E-14   0.000E+00 0.000E+00 0.000E+00   -.673E-11 -.523E-11 0.885E-11   0.712E-12 -.135E-11 -.738E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58020      5.06425      5.01624         2.509824     -0.384031     -0.097096
      5.41980      4.93575      4.98376        -2.509824      0.384031      0.097096
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164900 eV

  energy  without entropy=       -6.63164900  energy(sigma->0) =       -6.63164900
 d Force =-0.2193012E-06[-0.711E-04, 0.707E-04]  d Energy =-0.6020009E-06 0.383E-06
 d Force = 0.6160120E-06[ 0.555E-03,-0.554E-03]  d Ewald  = 0.6160316E-06-0.196E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.004482
  kin. lattice  EKIN_LAT=         0.000000  (temperature   52.01 K)
  nose potential ES     =        -0.031106
  nose kinetic   EPS    =         0.028001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630272 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7906: real time      1.7930


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2375880E-05  (-0.4360844E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.62768E-03    rms(broyden)= 0.62436E-03
  rms(prec ) = 0.73765E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162527
  -Hartree energ DENC   =       -25.72679540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764780
  PAW double counting   =        17.68032934      -17.72023880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790059
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164594 eV

  energy without entropy =       -6.63164594  energy(sigma->0) =       -6.63164594


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3281: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1592567E-05  (-0.1096948E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.42899E-03    rms(broyden)= 0.42858E-03
  rms(prec ) = 0.50983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8626
  2.8626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162527
  -Hartree energ DENC   =       -25.72672660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763649
  PAW double counting   =        17.68031509      -17.72022408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796014
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164753 eV

  energy without entropy =       -6.63164753  energy(sigma->0) =       -6.63164753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0489
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0988: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1016753E-05  (-0.7946289E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.43294E-04    rms(broyden)= 0.42994E-04
  rms(prec ) = 0.68018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8694
  1.0068  2.7320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162527
  -Hartree energ DENC   =       -25.72681590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764963
  PAW double counting   =        17.68049997      -17.72040959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164855 eV

  energy without entropy =       -6.63164855  energy(sigma->0) =       -6.63164855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5663024E-06  (-0.6446932E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162527
  -Hartree energ DENC   =       -25.72680494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764775
  PAW double counting   =        17.68045105      -17.72036059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789408
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164912 eV

  energy without entropy =       -6.63164912  energy(sigma->0) =       -6.63164912


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3986     alpha+bet : -0.0552

 val. band max:       -9.8589470424   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721118250   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868352175
 Fermi energy:        -9.7836441847

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1721      0.00000
      3       0.0143      0.00000
      4       0.9117      0.00000
      5       0.9131      0.00000
      6       1.3360      0.00000
      7       1.3713      0.00000
      8       1.3958      0.00000
      9       1.7936      0.00000
     10       2.2574      0.00000
     11       2.2632      0.00000
     12       2.6657      0.00000
     13       2.6876      0.00000
     14       2.7397      0.00000
     15       2.8303      0.00000
     16       2.8683      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.013   0.277
 -0.390   0.057   0.006   0.002  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.013   0.002   0.000   0.000  -0.001
  0.277  -0.041  -0.004  -0.001   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.83764    -2.34658    -2.69943    -2.51819     0.11621    -0.75929
  Hartree    10.20117     7.78910     7.73652    -0.36780     0.01698    -0.11093
  E(xc)      -5.50077    -5.71923    -5.72399    -0.03423     0.00158    -0.01031
  Local     -27.93692   -14.67053   -14.38128     2.05086    -0.09465     0.61842
  n-local    -5.48528    -4.84353    -4.82951     0.10057    -0.00463     0.03032
  augment     0.20795     0.24363     0.24436     0.00559    -0.00026     0.00168
  Kinetic    12.53737    19.46346    19.61446     1.08525    -0.05009     0.32734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12909    -0.07394    -0.02913     0.32205    -0.01486     0.09723
  in kB      -3.41118    -0.11846    -0.04668     0.51598    -0.02380     0.15578
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.411      -0.118      -0.034       0.516      -0.024       0.156

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.845E+00   -.196E+02 0.300E+01 0.906E+00   0.384E+01 -.587E+00 -.177E+00   0.426E-05 -.501E-06 -.953E-05
   -.183E+02 0.280E+01 0.845E+00   0.196E+02 -.300E+01 -.906E+00   -.384E+01 0.587E+00 0.177E+00   -.426E-05 0.501E-06 0.953E-05
 -----------------------------------------------------------------------------------------------
   -.426E-12 -.259E-12 -.643E-12   0.000E+00 0.000E+00 0.000E+00   -.391E-13 0.101E-11 0.131E-11   0.306E-12 0.297E-12 0.541E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58033      5.06423      5.01937         2.509043     -0.383909     -0.115807
      5.41967      4.93577      4.98063        -2.509043      0.383909      0.115807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164912 eV

  energy  without entropy=       -6.63164912  energy(sigma->0) =       -6.63164912
 d Force =-0.1924503E-06[-0.589E-04, 0.585E-04]  d Energy = 0.1162230E-06-0.309E-06
 d Force = 0.6866654E-06[ 0.460E-03,-0.458E-03]  d Ewald  = 0.6866840E-06-0.186E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1367: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.003735
  kin. lattice  EKIN_LAT=         0.000000  (temperature   43.34 K)
  nose potential ES     =        -0.026405
  nose kinetic   EPS    =         0.024040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630279 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7900: real time      1.7922


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1946500E-05  (-0.3660493E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.57496E-03    rms(broyden)= 0.57192E-03
  rms(prec ) = 0.67535E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162454
  -Hartree energ DENC   =       -25.72679117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764686
  PAW double counting   =        17.68036569      -17.72027513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790382
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164660 eV

  energy without entropy =       -6.63164660  energy(sigma->0) =       -6.63164660


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1039
    MIXING:  cpu time      0.0965: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1289609E-05  (-0.9313565E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.39346E-03    rms(broyden)= 0.39309E-03
  rms(prec ) = 0.46770E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8624
  2.8624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162454
  -Hartree energ DENC   =       -25.72669531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763189
  PAW double counting   =        17.68027413      -17.72018307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71798650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164789 eV

  energy without entropy =       -6.63164789  energy(sigma->0) =       -6.63164789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9086914E-06  (-0.6675016E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162454
  -Hartree energ DENC   =       -25.72681581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764961
  PAW double counting   =        17.68056011      -17.72046973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788395
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164880 eV

  energy without entropy =       -6.63164880  energy(sigma->0) =       -6.63164880


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3982     alpha+bet : -0.0552

 val. band max:       -9.8589419738   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717550428   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6871869310
 Fermi energy:        -9.7836377252

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1718      0.00000
      3       0.0143      0.00000
      4       0.9119      0.00000
      5       0.9134      0.00000
      6       1.3369      0.00000
      7       1.3715      0.00000
      8       1.3961      0.00000
      9       1.7938      0.00000
     10       2.2579      0.00000
     11       2.2637      0.00000
     12       2.6658      0.00000
     13       2.6879      0.00000
     14       2.7401      0.00000
     15       2.8313      0.00000
     16       2.8685      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.015   0.277
 -0.390   0.057   0.006   0.002  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.015   0.002   0.000   0.000  -0.002
  0.277  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0875: real time      0.0875
    FORHAR:  cpu time      0.0128: real time      0.0128
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.82668    -2.34685    -2.68821    -2.51650     0.13337    -0.87141
  Hartree    10.19953     7.78906     7.73819    -0.36755     0.01948    -0.12730
  E(xc)      -5.50092    -5.71923    -5.72384    -0.03421     0.00181    -0.01182
  Local     -27.92793   -14.67032   -14.39048     2.04949    -0.10862     0.70971
  n-local    -5.48484    -4.84351    -4.82996     0.10050    -0.00531     0.03480
  augment     0.20798     0.24363     0.24433     0.00559    -0.00029     0.00193
  Kinetic    12.54206    19.46356    19.60966     1.08452    -0.05748     0.37563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12770    -0.07391    -0.03057     0.32184    -0.01704     0.11154
  in kB      -3.40895    -0.11842    -0.04897     0.51564    -0.02730     0.17870
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.409      -0.118      -0.038       0.516      -0.027       0.179

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.970E+00   -.196E+02 0.300E+01 0.104E+01   0.384E+01 -.587E+00 -.203E+00   0.764E-05 -.991E-06 -.140E-04
   -.183E+02 0.280E+01 0.970E+00   0.196E+02 -.300E+01 -.104E+01   -.384E+01 0.587E+00 0.203E+00   -.764E-05 0.991E-06 0.140E-04
 -----------------------------------------------------------------------------------------------
   -.142E-13 0.653E-13 0.333E-12   0.000E+00 0.000E+00 0.000E+00   0.221E-11 -.112E-11 -.260E-11   -.265E-13 -.128E-13 0.508E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58047      5.06420      5.02223         2.508208     -0.383780     -0.132984
      5.41953      4.93580      4.97777        -2.508208      0.383780      0.132984
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164880 eV

  energy  without entropy=       -6.63164880  energy(sigma->0) =       -6.63164880
 d Force =-0.2772919E-06[-0.496E-04, 0.491E-04]  d Energy =-0.3145022E-06 0.372E-07
 d Force = 0.7341361E-06[ 0.386E-03,-0.385E-03]  d Ewald  = 0.7341552E-06-0.190E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.003157
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.63 K)
  nose potential ES     =        -0.022068
  nose kinetic   EPS    =         0.020276
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630284 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0849: real time      0.0849
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.4654: real time      1.4674


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1066
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3473

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1928936E-05  (-0.3118922E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373254 magnetization 

 Broyden mixing:
  rms(total) = 0.52803E-03    rms(broyden)= 0.52511E-03
  rms(prec ) = 0.63345E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162377
  -Hartree energ DENC   =       -25.72680737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764969
  PAW double counting   =        17.68050392      -17.72041346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788894
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164597 eV

  energy without entropy =       -6.63164597  energy(sigma->0) =       -6.63164597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1055
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1078672E-05  (-0.7624463E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.36063E-03    rms(broyden)= 0.36028E-03
  rms(prec ) = 0.43850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8232
  2.8232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162377
  -Hartree energ DENC   =       -25.72663905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762407
  PAW double counting   =        17.68026782      -17.72017658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71803350
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164704 eV

  energy without entropy =       -6.63164704  energy(sigma->0) =       -6.63164704


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0322: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1315: real time      0.1316

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9480624E-06  (-0.5642676E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162377
  -Hartree energ DENC   =       -25.72681964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765075
  PAW double counting   =        17.68063432      -17.72054398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164799 eV

  energy without entropy =       -6.63164799  energy(sigma->0) =       -6.63164799


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3987     alpha+bet : -0.0552

 val. band max:       -9.8589398227   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720530797   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868867430
 Fermi energy:        -9.7836414374

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1721      0.00000
      3       0.0143      0.00000
      4       0.9119      0.00000
      5       0.9139      0.00000
      6       1.3372      0.00000
      7       1.3707      0.00000
      8       1.3952      0.00000
      9       1.7920      0.00000
     10       2.2566      0.00000
     11       2.2630      0.00000
     12       2.6627      0.00000
     13       2.6883      0.00000
     14       2.7430      0.00000
     15       2.8311      0.00000
     16       2.8675      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.016   0.277
 -0.390   0.057   0.006   0.002  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.016   0.002   0.000   0.000  -0.002
  0.277  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1424: real time      0.1425
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0883: real time      0.0883
    FORHAR:  cpu time      0.0124: real time      0.0125
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.81523    -2.34712    -2.67649    -2.51475     0.14918    -0.97472
  Hartree    10.19783     7.78902     7.73994    -0.36729     0.02180    -0.14239
  E(xc)      -5.50108    -5.71924    -5.72369    -0.03418     0.00203    -0.01323
  Local     -27.91855   -14.67009   -14.40009     2.04806    -0.12150     0.79386
  n-local    -5.48439    -4.84350    -4.83042     0.10043    -0.00594     0.03893
  augment     0.20800     0.24363     0.24431     0.00558    -0.00033     0.00216
  Kinetic    12.54696    19.46369    19.60465     1.08377    -0.06430     0.42018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12625    -0.07387    -0.03205     0.32161    -0.01906     0.12478
  in kB      -3.40663    -0.11835    -0.05135     0.51528    -0.03054     0.19992
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.407      -0.118      -0.042       0.515      -0.031       0.200

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.109E+01   -.196E+02 0.300E+01 0.116E+01   0.383E+01 -.587E+00 -.227E+00   0.839E-05 -.113E-05 -.122E-04
   -.183E+02 0.280E+01 0.109E+01   0.196E+02 -.300E+01 -.116E+01   -.383E+01 0.587E+00 0.227E+00   -.839E-05 0.113E-05 0.122E-04
 -----------------------------------------------------------------------------------------------
   0.135E-11 0.109E-11 -.162E-12   0.000E+00 0.000E+00 0.000E+00   0.123E-11 0.333E-12 -.674E-11   -.122E-11 -.108E-11 0.233E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58061      5.06418      5.02488         2.507335     -0.383647     -0.148782
      5.41939      4.93582      4.97512        -2.507335      0.383647      0.148782
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164799 eV

  energy  without entropy=       -6.63164799  energy(sigma->0) =       -6.63164799
 d Force =-0.3220551E-06[-0.422E-04, 0.416E-04]  d Energy =-0.8108928E-06 0.489E-06
 d Force = 0.7660286E-06[ 0.329E-03,-0.327E-03]  d Ewald  = 0.7660436E-06-0.150E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.002707
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.41 K)
  nose potential ES     =        -0.018104
  nose kinetic   EPS    =         0.016757
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630288 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      1.4856: real time      1.4875


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0705
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0278: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1068: real time      0.1068
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1340329E-05  (-0.2694397E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.48644E-03    rms(broyden)= 0.48372E-03
  rms(prec ) = 0.58547E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162298
  -Hartree energ DENC   =       -25.72681264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765078
  PAW double counting   =        17.68057329      -17.72048288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788366
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164570 eV

  energy without entropy =       -6.63164570  energy(sigma->0) =       -6.63164570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0477: real time      0.0478
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1064205E-05  (-0.6793534E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.33421E-03    rms(broyden)= 0.33388E-03
  rms(prec ) = 0.40766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8539
  2.8539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162298
  -Hartree energ DENC   =       -25.72667858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763053
  PAW double counting   =        17.68033904      -17.72024806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164677 eV

  energy without entropy =       -6.63164677  energy(sigma->0) =       -6.63164677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0321: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3359: real time      0.3360

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1119423E-05  (-0.4984470E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.34605E-04    rms(broyden)= 0.34366E-04
  rms(prec ) = 0.61168E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8756
  0.9948  2.7564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162298
  -Hartree energ DENC   =       -25.72681764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765051
  PAW double counting   =        17.68065904      -17.72056866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788055
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164789 eV

  energy without entropy =       -6.63164789  energy(sigma->0) =       -6.63164789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1270: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6325207E-06  (-0.4943139E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162298
  -Hartree energ DENC   =       -25.72680809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764875
  PAW double counting   =        17.68060671      -17.72051627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788903
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164852 eV

  energy without entropy =       -6.63164852  energy(sigma->0) =       -6.63164852


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589445161   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725693354   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6863751806
 Fermi energy:        -9.7836489759

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1726      0.00000
      3       0.0142      0.00000
      4       0.9116      0.00000
      5       0.9136      0.00000
      6       1.3366      0.00000
      7       1.3700      0.00000
      8       1.3948      0.00000
      9       1.7909      0.00000
     10       2.2562      0.00000
     11       2.2630      0.00000
     12       2.6631      0.00000
     13       2.6875      0.00000
     14       2.7417      0.00000
     15       2.8301      0.00000
     16       2.8671      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.018   0.277
 -0.390   0.057   0.006   0.003  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.018   0.003   0.000   0.000  -0.002
  0.277  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1371
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0142: real time      0.0142
    STRESS:  cpu time      0.0870: real time      0.0870
    FORHAR:  cpu time      0.0123: real time      0.0123
    MIXING:  cpu time      0.0978: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.80344    -2.34740    -2.66442    -2.51295     0.16386    -1.07062
  Hartree    10.19607     7.78898     7.74174    -0.36703     0.02394    -0.15640
  E(xc)      -5.50124    -5.71924    -5.72352    -0.03416     0.00223    -0.01454
  Local     -27.90888   -14.66986   -14.40999     2.04659    -0.13345     0.87196
  n-local    -5.48392    -4.84349    -4.83090     0.10036    -0.00653     0.04276
  augment     0.20803     0.24363     0.24428     0.00558    -0.00036     0.00237
  Kinetic    12.55201    19.46380    19.59947     1.08299    -0.07062     0.46150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12474    -0.07383    -0.03359     0.32138    -0.02094     0.13704
  in kB      -3.40422    -0.11829    -0.05382     0.51491    -0.03355     0.21956
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.404      -0.118      -0.046       0.515      -0.034       0.220

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.119E+01   -.196E+02 0.300E+01 0.128E+01   0.383E+01 -.587E+00 -.250E+00   0.600E-05 -.740E-06 -.436E-05
   -.183E+02 0.280E+01 0.119E+01   0.196E+02 -.300E+01 -.128E+01   -.383E+01 0.587E+00 0.250E+00   -.600E-05 0.740E-06 0.436E-05
 -----------------------------------------------------------------------------------------------
   -.661E-12 -.624E-12 0.462E-12   0.000E+00 0.000E+00 0.000E+00   0.104E-11 -.227E-12 0.535E-11   0.501E-12 0.747E-12 -.164E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58076      5.06416      5.02733         2.506441     -0.383511     -0.163411
      5.41924      4.93584      4.97267        -2.506441      0.383511      0.163411
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164852 eV

  energy  without entropy=       -6.63164852  energy(sigma->0) =       -6.63164852
 d Force =-0.1205838E-06[-0.362E-04, 0.360E-04]  d Energy = 0.5277573E-06-0.648E-06
 d Force = 0.7878797E-06[ 0.284E-03,-0.283E-03]  d Ewald  = 0.7878944E-06-0.148E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.002355
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.33 K)
  nose potential ES     =        -0.014520
  nose kinetic   EPS    =         0.013522
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630291 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0853: real time      0.0853
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.8136: real time      1.8157


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0689
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1205660E-06  (-0.2361793E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.46020E-03    rms(broyden)= 0.45777E-03
  rms(prec ) = 0.54011E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162218
  -Hartree energ DENC   =       -25.72678555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764558
  PAW double counting   =        17.68049421      -17.72040363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790699
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164777 eV

  energy without entropy =       -6.63164777  energy(sigma->0) =       -6.63164777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0267: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8777584E-06  (-0.6300273E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162218
  -Hartree energ DENC   =       -25.72671833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763512
  PAW double counting   =        17.68045139      -17.72036046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164864 eV

  energy without entropy =       -6.63164864  energy(sigma->0) =       -6.63164864


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3986     alpha+bet : -0.0552

 val. band max:       -9.8589824873   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720525269   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6869299603
 Fermi energy:        -9.7836752641

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1721      0.00000
      3       0.0141      0.00000
      4       0.9117      0.00000
      5       0.9134      0.00000
      6       1.3362      0.00000
      7       1.3713      0.00000
      8       1.3963      0.00000
      9       1.7924      0.00000
     10       2.2581      0.00000
     11       2.2647      0.00000
     12       2.6675      0.00000
     13       2.6869      0.00000
     14       2.7374      0.00000
     15       2.8304      0.00000
     16       2.8690      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.020   0.277
 -0.390   0.057   0.006   0.003  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.020   0.003   0.000   0.000  -0.002
  0.277  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1390: real time      0.1391
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0853: real time      0.0854
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.79139    -2.34768    -2.65209    -2.51112     0.17758    -1.16029
  Hartree    10.19426     7.78895     7.74360    -0.36676     0.02596    -0.16962
  E(xc)      -5.50142    -5.71923    -5.72330    -0.03413     0.00245    -0.01603
  Local     -27.89899   -14.66965   -14.42013     2.04509    -0.14466     0.94523
  n-local    -5.48344    -4.84349    -4.83140     0.10029    -0.00708     0.04638
  augment     0.20805     0.24363     0.24425     0.00557    -0.00039     0.00258
  Kinetic    12.55727    19.46394    19.59416     1.08219    -0.07660     0.50064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12313    -0.07377    -0.03516     0.32114    -0.02274     0.14889
  in kB      -3.40164    -0.11819    -0.05634     0.51453    -0.03644     0.23855
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.402      -0.118      -0.049       0.515      -0.037       0.239

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.129E+01   -.196E+02 0.300E+01 0.139E+01   0.383E+01 -.586E+00 -.271E+00   -.249E-04 0.379E-05 -.732E-04
   -.183E+02 0.280E+01 0.129E+01   0.196E+02 -.300E+01 -.139E+01   -.383E+01 0.586E+00 0.271E+00   0.249E-04 -.379E-05 0.732E-04
 -----------------------------------------------------------------------------------------------
   0.239E-11 0.103E-11 -.580E-12   0.000E+00 0.000E+00 0.000E+00   0.298E-12 -.666E-12 0.365E-11   -.156E-11 0.631E-12 0.541E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58091      5.06414      5.02963         2.505505     -0.383367     -0.177822
      5.41909      4.93586      4.97037        -2.505505      0.383367      0.177822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164864 eV

  energy  without entropy=       -6.63164864  energy(sigma->0) =       -6.63164864
 d Force =-0.1491526E-05[-0.348E-04, 0.318E-04]  d Energy = 0.1246718E-06-0.162E-05
 d Force = 0.8037324E-06[ 0.249E-03,-0.248E-03]  d Ewald  = 0.8037429E-06-0.105E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.002080
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.13 K)
  nose potential ES     =        -0.011324
  nose kinetic   EPS    =         0.010598
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630295 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0846: real time      0.0846
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1378: real time      1.1395


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0699
    SETDIJ:  cpu time      0.0476: real time      0.0477
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1074
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5234231E-06  (-0.2113128E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.41789E-03    rms(broyden)= 0.41508E-03
  rms(prec ) = 0.50525E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162136
  -Hartree energ DENC   =       -25.72681633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765066
  PAW double counting   =        17.68068172      -17.72059134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164724 eV

  energy without entropy =       -6.63164724  energy(sigma->0) =       -6.63164724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8366847E-06  (-0.5303849E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162136
  -Hartree energ DENC   =       -25.72682009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765074
  PAW double counting   =        17.68070922      -17.72061875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787699
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164808 eV

  energy without entropy =       -6.63164808  energy(sigma->0) =       -6.63164808


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3983     alpha+bet : -0.0552

 val. band max:       -9.8589384942   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717623941   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6871761001
 Fermi energy:        -9.7836337391

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1718      0.00000
      3       0.0141      0.00000
      4       0.9119      0.00000
      5       0.9141      0.00000
      6       1.3370      0.00000
      7       1.3711      0.00000
      8       1.3962      0.00000
      9       1.7922      0.00000
     10       2.2579      0.00000
     11       2.2649      0.00000
     12       2.6653      0.00000
     13       2.6880      0.00000
     14       2.7404      0.00000
     15       2.8308      0.00000
     16       2.8686      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.021   0.277
 -0.390   0.057   0.006   0.003  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.021   0.003   0.000   0.000  -0.002
  0.277  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1365
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0116: real time      0.0117
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.77914    -2.34797    -2.63955    -2.50926     0.19050    -1.24472
  Hartree    10.19242     7.78890     7.74547    -0.36649     0.02785    -0.18196
  E(xc)      -5.50160    -5.71925    -5.72315    -0.03410     0.00262    -0.01715
  Local     -27.88893   -14.66940   -14.43041     2.04358    -0.15519     1.01399
  n-local    -5.48295    -4.84347    -4.83189     0.10021    -0.00760     0.04975
  augment     0.20808     0.24363     0.24422     0.00557    -0.00042     0.00277
  Kinetic    12.56250    19.46405    19.58874     1.08139    -0.08218     0.53705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12159    -0.07375    -0.03683     0.32090    -0.02441     0.15972
  in kB      -3.39916    -0.11816    -0.05901     0.51414    -0.03911     0.25591
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.399      -0.118      -0.053       0.514      -0.039       0.256

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.139E+01   -.196E+02 0.300E+01 0.149E+01   0.383E+01 -.586E+00 -.291E+00   0.833E-06 0.412E-08 -.834E-04
   -.183E+02 0.280E+01 0.139E+01   0.196E+02 -.300E+01 -.149E+01   -.383E+01 0.586E+00 0.291E+00   -.833E-06 -.413E-08 0.834E-04
 -----------------------------------------------------------------------------------------------
   -.199E-11 0.188E-11 0.664E-12   0.000E+00 0.000E+00 0.000E+00   -.126E-11 -.662E-11 0.128E-13   0.128E-11 -.387E-11 -.111E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58107      5.06411      5.03180         2.504571     -0.383228     -0.190720
      5.41893      4.93589      4.96820        -2.504571      0.383228      0.190720
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164808 eV

  energy  without entropy=       -6.63164808  energy(sigma->0) =       -6.63164808
 d Force =-0.2699023E-05[-0.308E-04, 0.254E-04]  d Energy =-0.5644968E-06-0.213E-05
 d Force = 0.8158760E-06[ 0.222E-03,-0.220E-03]  d Ewald  = 0.8158896E-06-0.135E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1356: real time      0.1356


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.001863
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.61 K)
  nose potential ES     =        -0.008518
  nose kinetic   EPS    =         0.008005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630298 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0841
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1319: real time      1.1337


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4759924E-06  (-0.1907481E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.39438E-03    rms(broyden)= 0.39167E-03
  rms(prec ) = 0.47907E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162053
  -Hartree energ DENC   =       -25.72679353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764724
  PAW double counting   =        17.68064568      -17.72055512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164677 eV

  energy without entropy =       -6.63164677  energy(sigma->0) =       -6.63164677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8544381E-06  (-0.4838065E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79162053
  -Hartree energ DENC   =       -25.72673134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763708
  PAW double counting   =        17.68065427      -17.72056328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164762 eV

  energy without entropy =       -6.63164762  energy(sigma->0) =       -6.63164762


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3985     alpha+bet : -0.0552

 val. band max:       -9.8589756580   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718884854   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870871726
 Fermi energy:        -9.7836753679

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1719      0.00000
      3       0.0142      0.00000
      4       0.9120      0.00000
      5       0.9147      0.00000
      6       1.3375      0.00000
      7       1.3706      0.00000
      8       1.3954      0.00000
      9       1.7907      0.00000
     10       2.2568      0.00000
     11       2.2644      0.00000
     12       2.6627      0.00000
     13       2.6886      0.00000
     14       2.7432      0.00000
     15       2.8308      0.00000
     16       2.8678      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
 -2.340  -4.032   0.001   0.000  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.000   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.023   0.276
 -0.390   0.057   0.006   0.003  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.023   0.003   0.000   0.000  -0.002
  0.276  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0963: real time      0.0963
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.76671    -2.34826    -2.62683    -2.50738     0.20276    -1.32482
  Hartree    10.19058     7.78886     7.74737    -0.36621     0.02964    -0.19366
  E(xc)      -5.50175    -5.71924    -5.72296    -0.03408     0.00279    -0.01822
  Local     -27.87875   -14.66917   -14.44084     2.04205    -0.16517     1.07922
  n-local    -5.48246    -4.84346    -4.83240     0.10014    -0.00808     0.05295
  augment     0.20811     0.24363     0.24420     0.00557    -0.00045     0.00294
  Kinetic    12.56783    19.46419    19.58332     1.08058    -0.08746     0.57155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.12000    -0.07369    -0.03841     0.32067    -0.02598     0.16996
  in kB      -3.39662    -0.11806    -0.06153     0.51376    -0.04162     0.27231
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.397      -0.118      -0.056       0.514      -0.042       0.273

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.280E+01 -.148E+01   -.196E+02 0.300E+01 0.158E+01   0.383E+01 -.586E+00 -.310E+00   -.202E-04 0.339E-05 -.735E-04
   -.183E+02 0.280E+01 0.148E+01   0.196E+02 -.300E+01 -.158E+01   -.383E+01 0.586E+00 0.310E+00   0.202E-04 -.339E-05 0.735E-04
 -----------------------------------------------------------------------------------------------
   0.136E-11 -.179E-12 -.915E-12   0.000E+00 0.000E+00 0.000E+00   0.141E-11 -.849E-13 -.248E-11   -.743E-12 0.193E-12 0.341E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58123      5.06409      5.03386         2.503627     -0.383084     -0.202986
      5.41877      4.93591      4.96614        -2.503627      0.383084      0.202986
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164762 eV

  energy  without entropy=       -6.63164762  energy(sigma->0) =       -6.63164762
 d Force =-0.2338202E-05[-0.277E-04, 0.231E-04]  d Energy =-0.4582389E-06-0.188E-05
 d Force = 0.8270622E-06[ 0.200E-03,-0.199E-03]  d Ewald  = 0.8270723E-06-0.101E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.001694
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.66 K)
  nose potential ES     =        -0.006107
  nose kinetic   EPS    =         0.005759
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630301 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0854: real time      0.0854
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1298: real time      1.1314


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1033
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3410: real time      0.3411

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7406532E-07  (-0.1748873E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.38393E-03    rms(broyden)= 0.38137E-03
  rms(prec ) = 0.46608E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161970
  -Hartree energ DENC   =       -25.72681061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765012
  PAW double counting   =        17.68078331      -17.72069288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788289
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164684 eV

  energy without entropy =       -6.63164684  energy(sigma->0) =       -6.63164684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8349487E-06  (-0.4407613E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161970
  -Hartree energ DENC   =       -25.72674390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763900
  PAW double counting   =        17.68076584      -17.72067492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793981
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164768 eV

  energy without entropy =       -6.63164768  energy(sigma->0) =       -6.63164768


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3990     alpha+bet : -0.0552

 val. band max:       -9.8589699072   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722229162   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6867469910
 Fermi energy:        -9.7836726277

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1722      0.00000
      3       0.0141      0.00000
      4       0.9119      0.00000
      5       0.9148      0.00000
      6       1.3373      0.00000
      7       1.3700      0.00000
      8       1.3949      0.00000
      9       1.7894      0.00000
     10       2.2561      0.00000
     11       2.2642      0.00000
     12       2.6616      0.00000
     13       2.6884      0.00000
     14       2.7439      0.00000
     15       2.8303      0.00000
     16       2.8673      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.024   0.276
 -0.390   0.057   0.006   0.003  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.024   0.003   0.000   0.000  -0.002
  0.276  -0.041  -0.004  -0.002   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.75407    -2.34855    -2.61391    -2.50547     0.21449    -1.40140
  Hartree    10.18870     7.78881     7.74930    -0.36594     0.03135    -0.20484
  E(xc)      -5.50193    -5.71924    -5.72279    -0.03405     0.00295    -0.01926
  Local     -27.86839   -14.66892   -14.45144     2.04050    -0.17472     1.14158
  n-local    -5.48196    -4.84345    -4.83292     0.10006    -0.00855     0.05600
  augment     0.20813     0.24364     0.24417     0.00556    -0.00048     0.00311
  Kinetic    12.57323    19.46432    19.57778     1.07976    -0.09251     0.60454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11840    -0.07365    -0.04006     0.32042    -0.02747     0.17974
  in kB      -3.39406    -0.11799    -0.06418     0.51337    -0.04401     0.28798
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.394      -0.118      -0.059       0.513      -0.044       0.288

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+02 -.279E+01 -.156E+01   -.196E+02 0.300E+01 0.168E+01   0.383E+01 -.586E+00 -.328E+00   -.156E-04 0.243E-05 -.710E-04
   -.183E+02 0.279E+01 0.156E+01   0.196E+02 -.300E+01 -.168E+01   -.383E+01 0.586E+00 0.328E+00   0.156E-04 -.243E-05 0.710E-04
 -----------------------------------------------------------------------------------------------
   -.593E-12 0.431E-11 -.420E-13   0.000E+00 0.000E+00 0.000E+00   -.842E-12 -.250E-11 -.428E-11   0.476E-12 -.268E-11 -.843E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58139      5.06406      5.03583         2.502659     -0.382940     -0.214733
      5.41861      4.93594      4.96417        -2.502659      0.382940      0.214733
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164768 eV

  energy  without entropy=       -6.63164768  energy(sigma->0) =       -6.63164768
 d Force =-0.2078290E-05[-0.254E-04, 0.212E-04]  d Energy = 0.5457589E-07-0.213E-05
 d Force = 0.8389642E-06[ 0.184E-03,-0.182E-03]  d Ewald  = 0.8389722E-06-0.795E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.001565
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.16 K)
  nose potential ES     =        -0.004093
  nose kinetic   EPS    =         0.003871
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630304 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1281: real time      1.1566


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0473: real time      0.0474
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1050
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3287201E-06  (-0.1628202E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.37154E-03    rms(broyden)= 0.36907E-03
  rms(prec ) = 0.45133E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161884
  -Hartree energ DENC   =       -25.72680501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764936
  PAW double counting   =        17.68082345      -17.72073300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788724
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164717 eV

  energy without entropy =       -6.63164717  energy(sigma->0) =       -6.63164717


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7863429E-06  (-0.4038892E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161884
  -Hartree energ DENC   =       -25.72676009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764183
  PAW double counting   =        17.68081188      -17.72072108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164796 eV

  energy without entropy =       -6.63164796  energy(sigma->0) =       -6.63164796


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3992     alpha+bet : -0.0552

 val. band max:       -9.8589628886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724273095   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6865355791
 Fermi energy:        -9.7836668512

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1724      0.00000
      3       0.0141      0.00000
      4       0.9118      0.00000
      5       0.9148      0.00000
      6       1.3371      0.00000
      7       1.3697      0.00000
      8       1.3947      0.00000
      9       1.7886      0.00000
     10       2.2558      0.00000
     11       2.2643      0.00000
     12       2.6613      0.00000
     13       2.6882      0.00000
     14       2.7438      0.00000
     15       2.8298      0.00000
     16       2.8671      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.025   0.276
 -0.390   0.057   0.006   0.004  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.025   0.004   0.000   0.000  -0.003
  0.276  -0.041  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1341: real time      0.1341
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0953: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.74121    -2.34884    -2.60075    -2.50354     0.22578    -1.47517
  Hartree    10.18678     7.78877     7.75126    -0.36565     0.03300    -0.21561
  E(xc)      -5.50211    -5.71925    -5.72262    -0.03403     0.00310    -0.02025
  Local     -27.85785   -14.66868   -14.46222     2.03892    -0.18391     1.20165
  n-local    -5.48145    -4.84344    -4.83344     0.09999    -0.00900     0.05895
  augment     0.20816     0.24364     0.24414     0.00556    -0.00050     0.00328
  Kinetic    12.57873    19.46445    19.57215     1.07892    -0.09738     0.63631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11678    -0.07361    -0.04173     0.32017    -0.02891     0.18916
  in kB      -3.39145    -0.11793    -0.06687     0.51296    -0.04632     0.30307
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.391      -0.118      -0.062       0.513      -0.046       0.303

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.165E+01   -.196E+02 0.300E+01 0.177E+01   0.383E+01 -.585E+00 -.345E+00   -.128E-04 0.175E-05 -.684E-04
   -.182E+02 0.279E+01 0.165E+01   0.196E+02 -.300E+01 -.177E+01   -.383E+01 0.585E+00 0.345E+00   0.128E-04 -.175E-05 0.684E-04
 -----------------------------------------------------------------------------------------------
   0.179E-11 -.171E-11 -.429E-12   0.000E+00 0.000E+00 0.000E+00   0.106E-11 -.289E-11 0.882E-12   -.111E-11 0.826E-12 -.125E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58155      5.06404      5.03773         2.501679     -0.382794     -0.226066
      5.41845      4.93596      4.96227        -2.501679      0.382794      0.226066
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164796 eV

  energy  without entropy=       -6.63164796  energy(sigma->0) =       -6.63164796
 d Force =-0.1875638E-05[-0.236E-04, 0.198E-04]  d Energy = 0.2801144E-06-0.216E-05
 d Force = 0.8528995E-06[ 0.171E-03,-0.169E-03]  d Ewald  = 0.8529093E-06-0.979E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1355: real time      0.1356


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.001468
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.04 K)
  nose potential ES     =        -0.002479
  nose kinetic   EPS    =         0.002351
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630307 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.1246: real time      1.1424


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4318179E-06  (-0.1539561E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.36161E-03    rms(broyden)= 0.35920E-03
  rms(prec ) = 0.43888E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161797
  -Hartree energ DENC   =       -25.72680279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764896
  PAW double counting   =        17.68086299      -17.72077253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164760 eV

  energy without entropy =       -6.63164760  energy(sigma->0) =       -6.63164760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0474: real time      0.0476
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7399446E-06  (-0.3722738E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161797
  -Hartree energ DENC   =       -25.72675102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764041
  PAW double counting   =        17.68084907      -17.72075823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164834 eV

  energy without entropy =       -6.63164834  energy(sigma->0) =       -6.63164834


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589664870   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724992285   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6864672585
 Fermi energy:        -9.7836703557

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1725      0.00000
      3       0.0141      0.00000
      4       0.9117      0.00000
      5       0.9149      0.00000
      6       1.3369      0.00000
      7       1.3696      0.00000
      8       1.3948      0.00000
      9       1.7882      0.00000
     10       2.2557      0.00000
     11       2.2647      0.00000
     12       2.6615      0.00000
     13       2.6881      0.00000
     14       2.7435      0.00000
     15       2.8295      0.00000
     16       2.8671      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.026   0.276
 -0.390   0.057   0.006   0.004  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.026   0.004   0.000   0.000  -0.003
  0.276  -0.041  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0951: real time      0.0951
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.72806    -2.34915    -2.58730    -2.50157     0.23674    -1.54680
  Hartree    10.18482     7.78872     7.75326    -0.36536     0.03460    -0.22606
  E(xc)      -5.50228    -5.71925    -5.72243    -0.03400     0.00325    -0.02122
  Local     -27.84707   -14.66843   -14.47324     2.03731    -0.19284     1.25998
  n-local    -5.48093    -4.84342    -4.83397     0.09991    -0.00944     0.06181
  augment     0.20819     0.24364     0.24411     0.00555    -0.00053     0.00344
  Kinetic    12.58435    19.46458    19.56640     1.07807    -0.10210     0.66717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11511    -0.07357    -0.04344     0.31991    -0.03031     0.19831
  in kB      -3.38878    -0.11787    -0.06959     0.51255    -0.04856     0.31773
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.389      -0.118      -0.065       0.513      -0.049       0.318

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.173E+01   -.196E+02 0.299E+01 0.185E+01   0.382E+01 -.585E+00 -.362E+00   -.152E-04 0.198E-05 -.660E-04
   -.182E+02 0.279E+01 0.173E+01   0.196E+02 -.299E+01 -.185E+01   -.382E+01 0.585E+00 0.362E+00   0.152E-04 -.198E-05 0.660E-04
 -----------------------------------------------------------------------------------------------
   0.348E-10 -.531E-11 -.846E-11   0.000E+00 0.000E+00 0.000E+00   0.931E-11 -.346E-11 -.301E-11   -.259E-10 0.474E-11 0.936E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58172      5.06401      5.03958         2.500683     -0.382646     -0.237083
      5.41828      4.93599      4.96042        -2.500683      0.382646      0.237083
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164834 eV

  energy  without entropy=       -6.63164834  energy(sigma->0) =       -6.63164834
 d Force =-0.1705792E-05[-0.222E-04, 0.188E-04]  d Energy = 0.3854196E-06-0.209E-05
 d Force = 0.8699773E-06[ 0.162E-03,-0.160E-03]  d Ewald  = 0.8699853E-06-0.800E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1359: real time      0.1360


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631648  see above
  kinetic energy EKIN   =         0.001399
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.24 K)
  nose potential ES     =        -0.001265
  nose kinetic   EPS    =         0.001205
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630310 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1255: real time      1.1273


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0689
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3409: real time      0.3411

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4328377E-06  (-0.1478383E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.35600E-03    rms(broyden)= 0.35365E-03
  rms(prec ) = 0.43173E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161708
  -Hartree energ DENC   =       -25.72680414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764915
  PAW double counting   =        17.68093491      -17.72084446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788700
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164803 eV

  energy without entropy =       -6.63164803  energy(sigma->0) =       -6.63164803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7047041E-06  (-0.3563287E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161708
  -Hartree energ DENC   =       -25.72675378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764087
  PAW double counting   =        17.68091159      -17.72082079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793015
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164874 eV

  energy without entropy =       -6.63164874  energy(sigma->0) =       -6.63164874


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589650741   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725124229   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6864526511
 Fermi energy:        -9.7836684760

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1725      0.00000
      3       0.0140      0.00000
      4       0.9117      0.00000
      5       0.9150      0.00000
      6       1.3368      0.00000
      7       1.3695      0.00000
      8       1.3949      0.00000
      9       1.7879      0.00000
     10       2.2558      0.00000
     11       2.2650      0.00000
     12       2.6617      0.00000
     13       2.6881      0.00000
     14       2.7432      0.00000
     15       2.8292      0.00000
     16       2.8672      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.027   0.276
 -0.390   0.057   0.006   0.004  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.027   0.004   0.000   0.000  -0.003
  0.276  -0.041  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0952: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.71458    -2.34945    -2.57351    -2.49955     0.24747    -1.61688
  Hartree    10.18281     7.78868     7.75532    -0.36507     0.03617    -0.23630
  E(xc)      -5.50247    -5.71926    -5.72224    -0.03397     0.00339    -0.02217
  Local     -27.83602   -14.66818   -14.48455     2.03567    -0.20158     1.31705
  n-local    -5.48039    -4.84341    -4.83452     0.09983    -0.00987     0.06461
  augment     0.20822     0.24363     0.24408     0.00555    -0.00055     0.00359
  Kinetic    12.59013    19.46471    19.56049     1.07720    -0.10672     0.69736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11339    -0.07353    -0.04519     0.31965    -0.03168     0.20726
  in kB      -3.38603    -0.11780    -0.07241     0.51214    -0.05075     0.33207
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.386      -0.118      -0.068       0.512      -0.051       0.332

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.181E+01   -.196E+02 0.299E+01 0.194E+01   0.382E+01 -.585E+00 -.379E+00   -.147E-04 0.194E-05 -.651E-04
   -.182E+02 0.279E+01 0.181E+01   0.196E+02 -.299E+01 -.194E+01   -.382E+01 0.585E+00 0.379E+00   0.147E-04 -.194E-05 0.651E-04
 -----------------------------------------------------------------------------------------------
   0.213E-09 -.483E-10 -.370E-10   0.000E+00 0.000E+00 0.000E+00   0.748E-10 -.182E-10 -.621E-11   -.159E-09 0.345E-10 -.642E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58189      5.06399      5.04139         2.499661     -0.382494     -0.247889
      5.41811      4.93601      4.95861        -2.499661      0.382494      0.247889
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164874 eV

  energy  without entropy=       -6.63164874  energy(sigma->0) =       -6.63164874
 d Force =-0.1585749E-05[-0.213E-04, 0.182E-04]  d Energy = 0.3975971E-06-0.198E-05
 d Force = 0.8911906E-06[ 0.156E-03,-0.154E-03]  d Ewald  = 0.8912009E-06-0.103E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1360: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.001354
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.72 K)
  nose potential ES     =        -0.000454
  nose kinetic   EPS    =         0.000437
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630312 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1250: real time      1.1267


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3406: real time      0.3407

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4167408E-06  (-0.1442204E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.35083E-03    rms(broyden)= 0.34850E-03
  rms(prec ) = 0.42533E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161616
  -Hartree energ DENC   =       -25.72680399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764912
  PAW double counting   =        17.68100045      -17.72091001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788663
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164845 eV

  energy without entropy =       -6.63164845  energy(sigma->0) =       -6.63164845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0471: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6749964E-06  (-0.3460710E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161616
  -Hartree energ DENC   =       -25.72675353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764086
  PAW double counting   =        17.68097633      -17.72088553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164913 eV

  energy without entropy =       -6.63164913  energy(sigma->0) =       -6.63164913


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589649284   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725066692   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6864582591
 Fermi energy:        -9.7836678762

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1725      0.00000
      3       0.0140      0.00000
      4       0.9117      0.00000
      5       0.9151      0.00000
      6       1.3367      0.00000
      7       1.3694      0.00000
      8       1.3950      0.00000
      9       1.7877      0.00000
     10       2.2559      0.00000
     11       2.2654      0.00000
     12       2.6619      0.00000
     13       2.6881      0.00000
     14       2.7430      0.00000
     15       2.8290      0.00000
     16       2.8673      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.029   0.276
 -0.390   0.057   0.006   0.004  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.029   0.004   0.000   0.000  -0.003
  0.276  -0.041  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0827: real time      0.0828
    FORHAR:  cpu time      0.0116: real time      0.0117
    MIXING:  cpu time      0.0953: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.70067    -2.34977    -2.55929    -2.49747     0.25805    -1.68598
  Hartree    10.18074     7.78863     7.75744    -0.36476     0.03772    -0.24639
  E(xc)      -5.50265    -5.71926    -5.72205    -0.03394     0.00354    -0.02311
  Local     -27.82461   -14.66792   -14.49621     2.03398    -0.21020     1.37333
  n-local    -5.47984    -4.84340    -4.83508     0.09974    -0.01029     0.06737
  augment     0.20825     0.24363     0.24405     0.00554    -0.00057     0.00374
  Kinetic    12.59609    19.46485    19.55440     1.07630    -0.11128     0.72713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11163    -0.07349    -0.04700     0.31939    -0.03303     0.21609
  in kB      -3.38320    -0.11774    -0.07530     0.51171    -0.05292     0.34622
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.383      -0.118      -0.071       0.512      -0.053       0.347

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.188E+01   -.195E+02 0.299E+01 0.202E+01   0.382E+01 -.585E+00 -.395E+00   -.150E-04 0.201E-05 -.642E-04
   -.182E+02 0.279E+01 0.188E+01   0.195E+02 -.299E+01 -.202E+01   -.382E+01 0.585E+00 0.395E+00   0.149E-04 -.201E-05 0.642E-04
 -----------------------------------------------------------------------------------------------
   0.143E-08 -.313E-09 -.378E-09   0.000E+00 0.000E+00 0.000E+00   0.519E-09 -.864E-10 -.838E-10   -.104E-08 0.250E-09 -.262E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58207      5.06396      5.04318         2.498607     -0.382338     -0.258563
      5.41793      4.93604      4.95682        -2.498607      0.382338      0.258563
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164913 eV

  energy  without entropy=       -6.63164913  energy(sigma->0) =       -6.63164913
 d Force =-0.1515211E-05[-0.208E-04, 0.178E-04]  d Energy = 0.3870330E-06-0.190E-05
 d Force = 0.9174741E-06[ 0.152E-03,-0.150E-03]  d Ewald  = 0.9174816E-06-0.744E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1355: real time      0.1355


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.001331
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.45 K)
  nose potential ES     =        -0.000046
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630314 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1198: real time      1.1214


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0473: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3834395E-06  (-0.1429074E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.34942E-03    rms(broyden)= 0.34710E-03
  rms(prec ) = 0.42340E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161521
  -Hartree energ DENC   =       -25.72680414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764916
  PAW double counting   =        17.68107071      -17.72098026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164883 eV

  energy without entropy =       -6.63164883  energy(sigma->0) =       -6.63164883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6565387E-06  (-0.3409470E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161521
  -Hartree energ DENC   =       -25.72675060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764045
  PAW double counting   =        17.68104481      -17.72095399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793181
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164949 eV

  energy without entropy =       -6.63164949  energy(sigma->0) =       -6.63164949


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589659038   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724966282   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6864692757
 Fermi energy:        -9.7836685219

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1725      0.00000
      3       0.0140      0.00000
      4       0.9117      0.00000
      5       0.9152      0.00000
      6       1.3367      0.00000
      7       1.3694      0.00000
      8       1.3951      0.00000
      9       1.7875      0.00000
     10       2.2560      0.00000
     11       2.2657      0.00000
     12       2.6621      0.00000
     13       2.6881      0.00000
     14       2.7428      0.00000
     15       2.8289      0.00000
     16       2.8674      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.030   0.276
 -0.390   0.057   0.006   0.004  -0.041
 -0.042   0.006   0.001   0.000  -0.004
 -0.030   0.004   0.000   0.000  -0.003
  0.276  -0.041  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0959: real time      0.0959
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.68625    -2.35009    -2.54454    -2.49532     0.26857    -1.75465
  Hartree    10.17859     7.78858     7.75964    -0.36445     0.03925    -0.25642
  E(xc)      -5.50285    -5.71926    -5.72185    -0.03391     0.00368    -0.02404
  Local     -27.81279   -14.66765   -14.50831     2.03222    -0.21876     1.42925
  n-local    -5.47927    -4.84339    -4.83567     0.09966    -0.01071     0.07011
  augment     0.20828     0.24363     0.24403     0.00554    -0.00060     0.00390
  Kinetic    12.60226    19.46499    19.54809     1.07537    -0.11581     0.75672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.10979    -0.07344    -0.04887     0.31911    -0.03437     0.22487
  in kB      -3.38026    -0.11767    -0.07830     0.51127    -0.05507     0.36028
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.380      -0.118      -0.074       0.511      -0.055       0.361

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.196E+01   -.195E+02 0.299E+01 0.210E+01   0.382E+01 -.585E+00 -.411E+00   -.159E-04 0.218E-05 -.637E-04
   -.182E+02 0.279E+01 0.196E+01   0.195E+02 -.299E+01 -.210E+01   -.382E+01 0.585E+00 0.411E+00   0.159E-04 -.217E-05 0.637E-04
 -----------------------------------------------------------------------------------------------
   0.964E-08 -.280E-08 -.306E-08   0.000E+00 0.000E+00 0.000E+00   0.367E-08 -.771E-09 -.722E-09   -.694E-08 0.201E-08 0.209E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58225      5.06394      5.04496         2.497512     -0.382176     -0.269190
      5.41775      4.93606      4.95504        -2.497512      0.382176      0.269190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63164949 eV

  energy  without entropy=       -6.63164949  energy(sigma->0) =       -6.63164949
 d Force =-0.1477678E-05[-0.206E-04, 0.176E-04]  d Energy = 0.3649818E-06-0.184E-05
 d Force = 0.9497965E-06[ 0.151E-03,-0.149E-03]  d Ewald  = 0.9498039E-06-0.741E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1366: real time      0.1366


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631649  see above
  kinetic energy EKIN   =         0.001330
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.43 K)
  nose potential ES     =        -0.000042
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630316 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0875: real time      0.0876
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.1298: real time      1.1316


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0700
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0324: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1483: real time      0.1484
    MIXING:  cpu time      0.1018: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      0.4004: real time      0.4005

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1903747E-05  (-0.4485846E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.24279E-04    rms(broyden)= 0.24056E-04
  rms(prec ) = 0.47261E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161423
  -Hartree energ DENC   =       -25.72680421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764842
  PAW double counting   =        17.68122797      -17.72113753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165074 eV

  energy without entropy =       -6.63165074  energy(sigma->0) =       -6.63165074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0266: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4804167E-06  (-0.3072316E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161423
  -Hartree energ DENC   =       -25.72679782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764720
  PAW double counting   =        17.68120038      -17.72110989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789174
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165122 eV

  energy without entropy =       -6.63165122  energy(sigma->0) =       -6.63165122


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3994     alpha+bet : -0.0552

 val. band max:       -9.8589458681   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726783576   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6862675105
 Fermi energy:        -9.7836481362

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1727      0.00000
      3       0.0139      0.00000
      4       0.9115      0.00000
      5       0.9146      0.00000
      6       1.3362      0.00000
      7       1.3691      0.00000
      8       1.3956      0.00000
      9       1.7877      0.00000
     10       2.2565      0.00000
     11       2.2664      0.00000
     12       2.6642      0.00000
     13       2.6873      0.00000
     14       2.7401      0.00000
     15       2.8283      0.00000
     16       2.8674      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.031   0.276
 -0.390   0.057   0.006   0.005  -0.040
 -0.042   0.006   0.001   0.000  -0.004
 -0.031   0.005   0.000   0.000  -0.003
  0.276  -0.040  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1380: real time      0.1380
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0958: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.67120    -2.35043    -2.52915    -2.49307     0.27910    -1.82342
  Hartree    10.17636     7.78853     7.76190    -0.36413     0.04077    -0.26634
  E(xc)      -5.50302    -5.71928    -5.72169    -0.03389     0.00379    -0.02478
  Local     -27.80048   -14.66737   -14.52087     2.03041    -0.22730     1.48505
  n-local    -5.47867    -4.84337    -4.83627     0.09957    -0.01112     0.07282
  augment     0.20831     0.24364     0.24400     0.00553    -0.00062     0.00405
  Kinetic    12.60861    19.46510    19.54158     1.07442    -0.12027     0.78591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.10795    -0.07344    -0.05077     0.31884    -0.03566     0.23329
  in kB      -3.37731    -0.11766    -0.08134     0.51084    -0.05713     0.37378
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.377      -0.118      -0.077       0.511      -0.057       0.374

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.204E+01   -.195E+02 0.299E+01 0.219E+01   0.382E+01 -.584E+00 -.427E+00   0.407E-05 -.267E-06 -.213E-05
   -.182E+02 0.279E+01 0.204E+01   0.195E+02 -.299E+01 -.219E+01   -.382E+01 0.584E+00 0.427E+00   -.407E-05 0.266E-06 0.213E-05
 -----------------------------------------------------------------------------------------------
   -.197E-08 0.787E-09 0.103E-08   0.000E+00 0.000E+00 0.000E+00   -.211E-09 0.237E-09 0.303E-09   0.141E-08 -.785E-09 -.103E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58244      5.06391      5.04674         2.496419     -0.382012     -0.279354
      5.41756      4.93609      4.95326        -2.496419      0.382012      0.279354
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165122 eV

  energy  without entropy=       -6.63165122  energy(sigma->0) =       -6.63165122
 d Force =-0.5747282E-06[-0.189E-04, 0.178E-04]  d Energy = 0.1727625E-05-0.230E-05
 d Force = 0.9892061E-06[ 0.152E-03,-0.150E-03]  d Ewald  = 0.9892160E-06-0.992E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1356: real time      0.1357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.001350
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.66 K)
  nose potential ES     =        -0.000440
  nose kinetic   EPS    =         0.000424
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630318 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1862: real time      1.1878


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1014: real time      0.1014
    MIXING:  cpu time      0.0954: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3382

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4734697E-06  (-0.1463861E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.36714E-03    rms(broyden)= 0.36524E-03
  rms(prec ) = 0.43037E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161319
  -Hartree energ DENC   =       -25.72678513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764542
  PAW double counting   =        17.68113736      -17.72104679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790168
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165121 eV

  energy without entropy =       -6.63165121  energy(sigma->0) =       -6.63165121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1232: real time      0.1233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5165982E-06  (-0.3885831E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161319
  -Hartree energ DENC   =       -25.72676366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764217
  PAW double counting   =        17.68114764      -17.72105698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792052
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165173 eV

  energy without entropy =       -6.63165173  energy(sigma->0) =       -6.63165173


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3985     alpha+bet : -0.0552

 val. band max:       -9.8589602591   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719390277   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6870212314
 Fermi energy:        -9.7836474780

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1719      0.00000
      3       0.0139      0.00000
      4       0.9117      0.00000
      5       0.9142      0.00000
      6       1.3356      0.00000
      7       1.3707      0.00000
      8       1.3976      0.00000
      9       1.7902      0.00000
     10       2.2588      0.00000
     11       2.2681      0.00000
     12       2.6688      0.00000
     13       2.6871      0.00000
     14       2.7362      0.00000
     15       2.8283      0.00000
     16       2.8700      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.001
 -0.006  -0.012  -0.002  -0.001  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.032   0.276
 -0.390   0.057   0.006   0.005  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.032   0.005   0.001   0.000  -0.003
  0.276  -0.040  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.65538    -2.35079    -2.51298    -2.49072     0.28973    -1.89287
  Hartree    10.17398     7.78849     7.76434    -0.36378     0.04234    -0.27659
  E(xc)      -5.50327    -5.71928    -5.72142    -0.03385     0.00397    -0.02593
  Local     -27.78748   -14.66709   -14.53417     2.02849    -0.23599     1.54180
  n-local    -5.47804    -4.84336    -4.83692     0.09947    -0.01155     0.07563
  augment     0.20834     0.24364     0.24397     0.00553    -0.00064     0.00421
  Kinetic    12.61549    19.46526    19.53459     1.07340    -0.12491     0.81623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.10586    -0.07338    -0.05286     0.31853    -0.03705     0.24248
  in kB      -3.37396    -0.11757    -0.08470     0.51034    -0.05937     0.38850
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.374      -0.118      -0.080       0.510      -0.059       0.389

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.212E+01   -.195E+02 0.299E+01 0.227E+01   0.382E+01 -.584E+00 -.444E+00   -.138E-04 0.213E-05 -.580E-04
   -.182E+02 0.279E+01 0.212E+01   0.195E+02 -.299E+01 -.227E+01   -.382E+01 0.584E+00 0.444E+00   0.138E-04 -.213E-05 0.580E-04
 -----------------------------------------------------------------------------------------------
   -.334E-08 0.636E-09 0.691E-09   0.000E+00 0.000E+00 0.000E+00   -.657E-09 0.146E-09 0.171E-09   0.290E-08 -.672E-10 -.348E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58264      5.06388      5.04854         2.495173     -0.381828     -0.290669
      5.41736      4.93612      4.95146        -2.495173      0.381828      0.290669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165173 eV

  energy  without entropy=       -6.63165173  energy(sigma->0) =       -6.63165173
 d Force =-0.6396776E-06[-0.213E-04, 0.200E-04]  d Energy = 0.5096512E-06-0.115E-05
 d Force = 0.1037609E-05[ 0.155E-03,-0.153E-03]  d Ewald  = 0.1037619E-05-0.954E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.001392
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.15 K)
  nose potential ES     =        -0.001242
  nose kinetic   EPS    =         0.001183
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630319 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1169: real time      1.1185


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3406: real time      0.3407

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2718742E-06  (-0.1528794E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.35464E-03    rms(broyden)= 0.35225E-03
  rms(prec ) = 0.42770E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161209
  -Hartree energ DENC   =       -25.72680425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764868
  PAW double counting   =        17.68129717      -17.72120672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165094 eV

  energy without entropy =       -6.63165094  energy(sigma->0) =       -6.63165094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1238: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5899964E-06  (-0.3917742E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161209
  -Hartree energ DENC   =       -25.72682839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765209
  PAW double counting   =        17.68143352      -17.72134301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786427
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165153 eV

  energy without entropy =       -6.63165153  energy(sigma->0) =       -6.63165153


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3981     alpha+bet : -0.0552

 val. band max:       -9.8589321348   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716257465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6873063883
 Fermi energy:        -9.7836224582

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1716      0.00000
      3       0.0139      0.00000
      4       0.9118      0.00000
      5       0.9150      0.00000
      6       1.3366      0.00000
      7       1.3707      0.00000
      8       1.3975      0.00000
      9       1.7902      0.00000
     10       2.2588      0.00000
     11       2.2681      0.00000
     12       2.6669      0.00000
     13       2.6880      0.00000
     14       2.7387      0.00000
     15       2.8293      0.00000
     16       2.8695      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.001  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.001   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.033   0.275
 -0.390   0.057   0.006   0.005  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.033   0.005   0.001   0.000  -0.003
  0.275  -0.040  -0.004  -0.003   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1332: real time      0.1332
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0957: real time      0.0958
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.63865    -2.35116    -2.49588    -2.48824     0.30055    -1.96349
  Hartree    10.17147     7.78842     7.76689    -0.36342     0.04392    -0.28691
  E(xc)      -5.50351    -5.71929    -5.72120    -0.03382     0.00411    -0.02688
  Local     -27.77374   -14.66677   -14.54820     2.02646    -0.24480     1.59933
  n-local    -5.47737    -4.84334    -4.83760     0.09938    -0.01198     0.07845
  augment     0.20837     0.24364     0.24393     0.00552    -0.00067     0.00436
  Kinetic    12.62264    19.46541    19.52722     1.07232    -0.12958     0.84671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.10374    -0.07335    -0.05509     0.31821    -0.03845     0.25156
  in kB      -3.37056    -0.11752    -0.08826     0.50983    -0.06160     0.40304
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.371      -0.118      -0.084       0.510      -0.062       0.404

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.278E+01 -.220E+01   -.195E+02 0.299E+01 0.236E+01   0.381E+01 -.584E+00 -.461E+00   0.234E-05 -.906E-07 -.706E-04
   -.182E+02 0.278E+01 0.220E+01   0.195E+02 -.299E+01 -.236E+01   -.381E+01 0.584E+00 0.461E+00   -.233E-05 0.899E-07 0.706E-04
 -----------------------------------------------------------------------------------------------
   -.688E-08 0.343E-09 0.245E-09   0.000E+00 0.000E+00 0.000E+00   -.126E-08 0.364E-10 0.257E-11   0.586E-08 -.674E-09 -.514E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58285      5.06385      5.05038         2.493896     -0.381642     -0.301655
      5.41715      4.93615      4.94962        -2.493896      0.381642      0.301655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165153 eV

  energy  without entropy=       -6.63165153  energy(sigma->0) =       -6.63165153
 d Force =-0.1644569E-05[-0.221E-04, 0.188E-04]  d Energy =-0.1984760E-06-0.145E-05
 d Force = 0.1095009E-05[ 0.161E-03,-0.159E-03]  d Ewald  = 0.1095019E-05-0.105E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1348: real time      0.1348


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631652  see above
  kinetic energy EKIN   =         0.001457
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.90 K)
  nose potential ES     =        -0.002446
  nose kinetic   EPS    =         0.002321
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630320 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.1178: real time      1.1195


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3394: real time      0.3395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4404240E-06  (-0.1612429E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.36510E-03    rms(broyden)= 0.36265E-03
  rms(prec ) = 0.44193E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161093
  -Hartree energ DENC   =       -25.72678683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764619
  PAW double counting   =        17.68131922      -17.72122866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789777
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165050 eV

  energy without entropy =       -6.63165050  energy(sigma->0) =       -6.63165050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6626206E-06  (-0.4151328E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79161093
  -Hartree energ DENC   =       -25.72673888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763839
  PAW double counting   =        17.68136144      -17.72127054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165116 eV

  energy without entropy =       -6.63165116  energy(sigma->0) =       -6.63165116


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3984     alpha+bet : -0.0552

 val. band max:       -9.8589694666   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717371101   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6872323565
 Fermi energy:        -9.7836658562

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1717      0.00000
      3       0.0139      0.00000
      4       0.9119      0.00000
      5       0.9157      0.00000
      6       1.3374      0.00000
      7       1.3701      0.00000
      8       1.3966      0.00000
      9       1.7887      0.00000
     10       2.2576      0.00000
     11       2.2675      0.00000
     12       2.6642      0.00000
     13       2.6885      0.00000
     14       2.7416      0.00000
     15       2.8297      0.00000
     16       2.8684      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.035   0.275
 -0.390   0.057   0.006   0.005  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.035   0.005   0.001   0.000  -0.004
  0.275  -0.040  -0.004  -0.004   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0916: real time      0.0916
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.62084    -2.35156    -2.47767    -2.48560     0.31164    -2.03587
  Hartree    10.16883     7.78837     7.76961    -0.36303     0.04554    -0.29749
  E(xc)      -5.50374    -5.71928    -5.72094    -0.03378     0.00427    -0.02787
  Local     -27.75916   -14.66646   -14.56313     2.02431    -0.25384     1.65828
  n-local    -5.47667    -4.84333    -4.83833     0.09927    -0.01242     0.08134
  augment     0.20841     0.24364     0.24390     0.00551    -0.00069     0.00453
  Kinetic    12.63029    19.46560    19.51944     1.07119    -0.13437     0.87792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.10146    -0.07327    -0.05737     0.31787    -0.03987     0.26084
  in kB      -3.36691    -0.11740    -0.09191     0.50929    -0.06388     0.41792
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.367      -0.117      -0.087       0.509      -0.064       0.418

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.278E+01 -.228E+01   -.195E+02 0.299E+01 0.244E+01   0.381E+01 -.583E+00 -.478E+00   -.193E-04 0.339E-05 -.672E-04
   -.182E+02 0.278E+01 0.228E+01   0.195E+02 -.299E+01 -.244E+01   -.381E+01 0.583E+00 0.478E+00   0.193E-04 -.339E-05 0.672E-04
 -----------------------------------------------------------------------------------------------
   -.864E-08 0.185E-08 0.509E-09   0.000E+00 0.000E+00 0.000E+00   -.156E-08 0.393E-09 0.304E-09   0.680E-08 -.137E-08 -.249E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58308      5.06381      5.05227         2.492539     -0.381444     -0.312943
      5.41692      4.93619      4.94773        -2.492539      0.381444      0.312943
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165116 eV

  energy  without entropy=       -6.63165116  energy(sigma->0) =       -6.63165116
 d Force =-0.1725831E-05[-0.233E-04, 0.199E-04]  d Energy =-0.3677997E-06-0.136E-05
 d Force = 0.1163765E-05[ 0.170E-03,-0.168E-03]  d Ewald  = 0.1163780E-05-0.147E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.001548
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.97 K)
  nose potential ES     =        -0.004052
  nose kinetic   EPS    =         0.003834
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630321 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0825: real time      0.0826
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1266: real time      1.1284


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3384

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2425504E-06  (-0.1727185E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.38063E-03    rms(broyden)= 0.37810E-03
  rms(prec ) = 0.46079E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160968
  -Hartree energ DENC   =       -25.72680506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764952
  PAW double counting   =        17.68151016      -17.72141972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788127
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165026 eV

  energy without entropy =       -6.63165026  energy(sigma->0) =       -6.63165026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0471: real time      0.0472
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1233: real time      0.1235

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7536119E-06  (-0.4391625E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160968
  -Hartree energ DENC   =       -25.72673327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763784
  PAW double counting   =        17.68151565      -17.72142469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165101 eV

  energy without entropy =       -6.63165101  energy(sigma->0) =       -6.63165101


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:       -9.8589713261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721110206   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6868603055
 Fermi energy:        -9.7836727266

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1721      0.00000
      3       0.0139      0.00000
      4       0.9118      0.00000
      5       0.9161      0.00000
      6       1.3374      0.00000
      7       1.3694      0.00000
      8       1.3957      0.00000
      9       1.7871      0.00000
     10       2.2566      0.00000
     11       2.2671      0.00000
     12       2.6624      0.00000
     13       2.6885      0.00000
     14       2.7431      0.00000
     15       2.8294      0.00000
     16       2.8676      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.036   0.275
 -0.390   0.057   0.006   0.005  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.036   0.005   0.001   0.000  -0.004
  0.275  -0.040  -0.004  -0.004   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1352
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0827: real time      0.0827
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0953: real time      0.0953
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.60172    -2.35198    -2.45813    -2.48277     0.32309    -2.11060
  Hartree    10.16598     7.78830     7.77253    -0.36262     0.04722    -0.30841
  E(xc)      -5.50400    -5.71929    -5.72067    -0.03374     0.00442    -0.02889
  Local     -27.74348   -14.66610   -14.57916     2.02201    -0.26316     1.71916
  n-local    -5.47591    -4.84331    -4.83910     0.09916    -0.01288     0.08433
  augment     0.20845     0.24364     0.24386     0.00551    -0.00072     0.00469
  Kinetic    12.63847    19.46579    19.51107     1.06996    -0.13931     0.91015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.09903    -0.07320    -0.05986     0.31751    -0.04134     0.27042
  in kB      -3.36302    -0.11728    -0.09591     0.50870    -0.06623     0.43327
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.363      -0.117      -0.091       0.509      -0.066       0.434

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.278E+01 -.236E+01   -.195E+02 0.298E+01 0.254E+01   0.381E+01 -.583E+00 -.496E+00   -.200E-04 0.330E-05 -.692E-04
   -.182E+02 0.278E+01 0.236E+01   0.195E+02 -.298E+01 -.254E+01   -.381E+01 0.583E+00 0.496E+00   0.200E-04 -.330E-05 0.692E-04
 -----------------------------------------------------------------------------------------------
   -.136E-07 0.405E-08 0.508E-09   0.000E+00 0.000E+00 0.000E+00   -.281E-08 0.901E-09 0.377E-09   0.103E-07 -.276E-08 -.604E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58333      5.06378      5.05422         2.491072     -0.381232     -0.324621
      5.41667      4.93622      4.94578        -2.491072      0.381232      0.324621
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165101 eV

  energy  without entropy=       -6.63165101  energy(sigma->0) =       -6.63165101
 d Force =-0.1853729E-05[-0.250E-04, 0.213E-04]  d Energy =-0.1515591E-06-0.170E-05
 d Force = 0.1245897E-05[ 0.182E-03,-0.180E-03]  d Ewald  = 0.1245910E-05-0.125E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1363: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.001672
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.40 K)
  nose potential ES     =        -0.006057
  nose kinetic   EPS    =         0.005715
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630321 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1182: real time      1.1198


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3398

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1451648E-06  (-0.1878635E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.39988E-03    rms(broyden)= 0.39725E-03
  rms(prec ) = 0.48393E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160834
  -Hartree energ DENC   =       -25.72680394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764975
  PAW double counting   =        17.68161304      -17.72152260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165011 eV

  energy without entropy =       -6.63165011  energy(sigma->0) =       -6.63165011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1243

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8348775E-06  (-0.4744932E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160834
  -Hartree energ DENC   =       -25.72672994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763752
  PAW double counting   =        17.68160843      -17.72151746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794426
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165095 eV

  energy without entropy =       -6.63165095  energy(sigma->0) =       -6.63165095


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8589721320   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724295914   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6865425406
 Fermi energy:        -9.7836769753

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1724      0.00000
      3       0.0138      0.00000
      4       0.9117      0.00000
      5       0.9163      0.00000
      6       1.3372      0.00000
      7       1.3688      0.00000
      8       1.3952      0.00000
      9       1.7857      0.00000
     10       2.2558      0.00000
     11       2.2669      0.00000
     12       2.6612      0.00000
     13       2.6885      0.00000
     14       2.7441      0.00000
     15       2.8288      0.00000
     16       2.8670      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.037   0.275
 -0.390   0.057   0.006   0.005  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.037   0.005   0.001   0.001  -0.004
  0.275  -0.040  -0.004  -0.004   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1336
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0953: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.58105    -2.35244    -2.43700    -2.47971     0.33500    -2.18835
  Hartree    10.16290     7.78823     7.77568    -0.36217     0.04896    -0.31978
  E(xc)      -5.50428    -5.71929    -5.72038    -0.03370     0.00459    -0.02996
  Local     -27.72654   -14.66572   -14.59649     2.01952    -0.27287     1.78249
  n-local    -5.47509    -4.84329    -4.83994     0.09904    -0.01336     0.08743
  augment     0.20849     0.24364     0.24382     0.00550    -0.00074     0.00487
  Kinetic    12.64733    19.46600    19.50201     1.06864    -0.14444     0.94369
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.09640    -0.07313    -0.06255     0.31711    -0.04286     0.28039
  in kB      -3.35881    -0.11717    -0.10021     0.50807    -0.06867     0.44923
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.359      -0.117      -0.095       0.508      -0.069       0.450

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.278E+01 -.245E+01   -.195E+02 0.298E+01 0.263E+01   0.381E+01 -.583E+00 -.515E+00   -.214E-04 0.333E-05 -.723E-04
   -.182E+02 0.278E+01 0.245E+01   0.195E+02 -.298E+01 -.263E+01   -.381E+01 0.583E+00 0.515E+00   0.214E-04 -.333E-05 0.723E-04
 -----------------------------------------------------------------------------------------------
   -.212E-07 0.863E-08 0.946E-09   0.000E+00 0.000E+00 0.000E+00   -.518E-08 0.208E-08 0.723E-09   0.154E-07 -.567E-08 -.593E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58359      5.06374      5.05625         2.489487     -0.381005     -0.336803
      5.41641      4.93626      4.94375        -2.489487      0.381005      0.336803
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165095 eV

  energy  without entropy=       -6.63165095  energy(sigma->0) =       -6.63165095
 d Force =-0.2031611E-05[-0.272E-04, 0.232E-04]  d Energy =-0.6389912E-07-0.197E-05
 d Force = 0.1343881E-05[ 0.198E-03,-0.195E-03]  d Ewald  = 0.1343897E-05-0.153E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1354: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.001833
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.27 K)
  nose potential ES     =        -0.008460
  nose kinetic   EPS    =         0.007956
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630322 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1179: real time      1.1194


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3392: real time      0.3393

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1539666E-06  (-0.2075067E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Broyden mixing:
  rms(total) = 0.42112E-03    rms(broyden)= 0.41836E-03
  rms(prec ) = 0.50957E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160688
  -Hartree energ DENC   =       -25.72680483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765025
  PAW double counting   =        17.68173230      -17.72164188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164996 eV

  energy without entropy =       -6.63164996  energy(sigma->0) =       -6.63164996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9219652E-06  (-0.5173853E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160688
  -Hartree energ DENC   =       -25.72672419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763688
  PAW double counting   =        17.68172132      -17.72163031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165088 eV

  energy without entropy =       -6.63165088  energy(sigma->0) =       -6.63165088


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3996     alpha+bet : -0.0552

 val. band max:       -9.8589739404   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726872326   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6862867077
 Fermi energy:        -9.7836816421

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1727      0.00000
      3       0.0138      0.00000
      4       0.9116      0.00000
      5       0.9166      0.00000
      6       1.3371      0.00000
      7       1.3683      0.00000
      8       1.3948      0.00000
      9       1.7845      0.00000
     10       2.2552      0.00000
     11       2.2669      0.00000
     12       2.6601      0.00000
     13       2.6886      0.00000
     14       2.7449      0.00000
     15       2.8283      0.00000
     16       2.8665      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.656  -0.390  -0.042  -0.039   0.275
 -0.390   0.057   0.006   0.006  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.039   0.006   0.001   0.001  -0.004
  0.275  -0.040  -0.004  -0.004   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1345
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0827: real time      0.0827
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0952: real time      0.0952
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.55852    -2.35294    -2.41397    -2.47638     0.34749    -2.26984
  Hartree    10.15954     7.78816     7.77912    -0.36168     0.05078    -0.33169
  E(xc)      -5.50459    -5.71930    -5.72006    -0.03365     0.00476    -0.03108
  Local     -27.70806   -14.66531   -14.61537     2.01680    -0.28304     1.84887
  n-local    -5.47420    -4.84327    -4.84086     0.09890    -0.01385     0.09069
  augment     0.20854     0.24364     0.24377     0.00549    -0.00077     0.00505
  Kinetic    12.65699    19.46622    19.49215     1.06720    -0.14983     0.97884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.09353    -0.07306    -0.06548     0.31668    -0.04446     0.29084
  in kB      -3.35421    -0.11706    -0.10491     0.50738    -0.07123     0.46597
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.354      -0.117      -0.099       0.507      -0.071       0.467

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.278E+01 -.255E+01   -.195E+02 0.298E+01 0.273E+01   0.380E+01 -.582E+00 -.534E+00   -.241E-04 0.367E-05 -.756E-04
   -.181E+02 0.278E+01 0.255E+01   0.195E+02 -.298E+01 -.273E+01   -.380E+01 0.582E+00 0.534E+00   0.241E-04 -.369E-05 0.756E-04
 -----------------------------------------------------------------------------------------------
   -.385E-07 0.239E-07 0.401E-08   0.000E+00 0.000E+00 0.000E+00   -.128E-07 0.633E-08 0.247E-08   0.266E-07 -.147E-07 -.679E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58388      5.06370      5.05839         2.487764     -0.380757     -0.349600
      5.41612      4.93630      4.94161        -2.487764      0.380757      0.349600
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165088 eV

  energy  without entropy=       -6.63165088  energy(sigma->0) =       -6.63165088
 d Force =-0.2267600E-05[-0.301E-04, 0.256E-04]  d Energy =-0.6687892E-07-0.220E-05
 d Force = 0.1460762E-05[ 0.219E-03,-0.216E-03]  d Ewald  = 0.1460782E-05-0.192E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1351: real time      0.1351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631651  see above
  kinetic energy EKIN   =         0.002040
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.68 K)
  nose potential ES     =        -0.011258
  nose kinetic   EPS    =         0.010545
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630323 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1174: real time      1.1189


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1029
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2266574E-06  (-0.2327072E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Broyden mixing:
  rms(total) = 0.44775E-03    rms(broyden)= 0.44483E-03
  rms(prec ) = 0.54160E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160528
  -Hartree energ DENC   =       -25.72680906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765125
  PAW double counting   =        17.68186863      -17.72177822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787403
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164973 eV

  energy without entropy =       -6.63164973  energy(sigma->0) =       -6.63164973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0959: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3216: real time      0.3218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1030791E-05  (-0.5731939E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.30583E-03    rms(broyden)= 0.30550E-03
  rms(prec ) = 0.37662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8256
  2.8256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160528
  -Hartree energ DENC   =       -25.72671980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763652
  PAW double counting   =        17.68185124      -17.72176020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795023
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165076 eV

  energy without entropy =       -6.63165076  energy(sigma->0) =       -6.63165076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3227: real time      0.3228

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1178405E-05  (-0.4271483E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.32089E-04    rms(broyden)= 0.31858E-04
  rms(prec ) = 0.59816E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8789
  1.0004  2.7574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160528
  -Hartree energ DENC   =       -25.72681053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765036
  PAW double counting   =        17.68201557      -17.72192518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165194 eV

  energy without entropy =       -6.63165194  energy(sigma->0) =       -6.63165194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1237: real time      0.1238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6361287E-06  (-0.4898695E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160528
  -Hartree energ DENC   =       -25.72680353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764895
  PAW double counting   =        17.68197158      -17.72188114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788015
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165258 eV

  energy without entropy =       -6.63165258  energy(sigma->0) =       -6.63165258


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4003     alpha+bet : -0.0552

 val. band max:       -9.8589400759   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733366834   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6856033924
 Fermi energy:        -9.7836522439

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1733      0.00000
      3       0.0138      0.00000
      4       0.9113      0.00000
      5       0.9161      0.00000
      6       1.3361      0.00000
      7       1.3673      0.00000
      8       1.3945      0.00000
      9       1.7833      0.00000
     10       2.2547      0.00000
     11       2.2671      0.00000
     12       2.6608      0.00000
     13       2.6878      0.00000
     14       2.7432      0.00000
     15       2.8270      0.00000
     16       2.8658      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.040   0.275
 -0.390   0.057   0.006   0.006  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.040   0.006   0.001   0.001  -0.004
  0.275  -0.040  -0.004  -0.004   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.53376    -2.35349    -2.38866    -2.47273     0.36068    -2.35589
  Hartree    10.15587     7.78808     7.78284    -0.36116     0.05269    -0.34412
  E(xc)      -5.50487    -5.71932    -5.71980    -0.03361     0.00490    -0.03201
  Local     -27.68781   -14.66486   -14.63604     2.01383    -0.29374     1.91871
  n-local    -5.47322    -4.84324    -4.84185     0.09876    -0.01437     0.09409
  augment     0.20859     0.24364     0.24372     0.00549    -0.00080     0.00523
  Kinetic    12.66744    19.46641    19.48144     1.06565    -0.15543     1.01540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.09050    -0.07304    -0.06860     0.31623    -0.04608     0.30141
  in kB      -3.34935    -0.11703    -0.10991     0.50666    -0.07382     0.48291
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.349      -0.117      -0.103       0.507      -0.074       0.484

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.278E+01 -.264E+01   -.194E+02 0.298E+01 0.284E+01   0.380E+01 -.582E+00 -.554E+00   0.572E-05 -.377E-06 -.280E-05
   -.181E+02 0.278E+01 0.264E+01   0.194E+02 -.298E+01 -.284E+01   -.380E+01 0.582E+00 0.554E+00   -.574E-05 0.384E-06 0.280E-05
 -----------------------------------------------------------------------------------------------
   0.260E-07 -.760E-08 -.245E-08   0.000E+00 0.000E+00 0.000E+00   0.207E-08 -.189E-08 0.369E-09   -.196E-07 0.769E-08 0.848E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58419      5.06365      5.06065         2.485952     -0.380494     -0.362504
      5.41581      4.93635      4.93935        -2.485952      0.380494      0.362504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165258 eV

  energy  without entropy=       -6.63165258  energy(sigma->0) =       -6.63165258
 d Force =-0.1083281E-05[-0.308E-04, 0.287E-04]  d Energy = 0.1696703E-05-0.278E-05
 d Force = 0.1600327E-05[ 0.245E-03,-0.242E-03]  d Ewald  = 0.1600352E-05-0.250E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.002308
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.78 K)
  nose potential ES     =        -0.014447
  nose kinetic   EPS    =         0.013469
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630324 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7656: real time      1.7674


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0000
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3396: real time      0.3396

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2206363E-07  (-0.2638216E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.48716E-03    rms(broyden)= 0.48455E-03
  rms(prec ) = 0.57147E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160351
  -Hartree energ DENC   =       -25.72678834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764706
  PAW double counting   =        17.68187604      -17.72178548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789114
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165192 eV

  energy without entropy =       -6.63165192  energy(sigma->0) =       -6.63165192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9964650E-06  (-0.6953369E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160351
  -Hartree energ DENC   =       -25.72675073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764129
  PAW double counting   =        17.68191102      -17.72182026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165292 eV

  energy without entropy =       -6.63165292  energy(sigma->0) =       -6.63165292


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:       -9.8589620867   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726741670   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6862879197
 Fermi energy:        -9.7836582851

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1727      0.00000
      3       0.0137      0.00000
      4       0.9114      0.00000
      5       0.9154      0.00000
      6       1.3354      0.00000
      7       1.3691      0.00000
      8       1.3964      0.00000
      9       1.7858      0.00000
     10       2.2568      0.00000
     11       2.2686      0.00000
     12       2.6654      0.00000
     13       2.6872      0.00000
     14       2.7387      0.00000
     15       2.8268      0.00000
     16       2.8684      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.042   0.274
 -0.390   0.057   0.006   0.006  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.042   0.006   0.001   0.001  -0.004
  0.274  -0.040  -0.004  -0.004   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1335: real time      0.1335
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0954: real time      0.0954
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.50630    -2.35410    -2.36061    -2.46867     0.37472    -2.44747
  Hartree    10.15175     7.78799     7.78707    -0.36056     0.05476    -0.35763
  E(xc)      -5.50532    -5.71932    -5.71933    -0.03355     0.00513    -0.03353
  Local     -27.66525   -14.66438   -14.65912     2.01052    -0.30521     1.99355
  n-local    -5.47212    -4.84322    -4.84298     0.09859    -0.01494     0.09779
  augment     0.20865     0.24364     0.24366     0.00548    -0.00083     0.00544
  Kinetic    12.67936    19.46669    19.46931     1.06388    -0.16155     1.05539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.08688    -0.07294    -0.07225     0.31570    -0.04793     0.31353
  in kB      -3.34355    -0.11687    -0.11575     0.50580    -0.07679     0.50232
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.343      -0.117      -0.108       0.506      -0.077       0.503

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 -.275E+01   -.194E+02 0.298E+01 0.295E+01   0.380E+01 -.581E+00 -.577E+00   -.220E-04 0.334E-05 -.763E-04
   -.181E+02 0.277E+01 0.275E+01   0.194E+02 -.298E+01 -.295E+01   -.380E+01 0.581E+00 0.577E+00   0.220E-04 -.335E-05 0.763E-04
 -----------------------------------------------------------------------------------------------
   -.125E-07 0.341E-08 0.466E-09   0.000E+00 0.000E+00 0.000E+00   -.960E-09 0.549E-09 -.390E-09   0.961E-08 -.427E-08 -.596E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58454      5.06360      5.06306         2.483765     -0.380180     -0.377620
      5.41546      4.93640      4.93694        -2.483765      0.380180      0.377620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165292 eV

  energy  without entropy=       -6.63165292  energy(sigma->0) =       -6.63165292
 d Force =-0.1398492E-05[-0.386E-04, 0.358E-04]  d Energy = 0.3382727E-06-0.174E-05
 d Force = 0.1768477E-05[ 0.279E-03,-0.276E-03]  d Ewald  = 0.1768506E-05-0.296E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1352: real time      0.1352


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.002649
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.74 K)
  nose potential ES     =        -0.018024
  nose kinetic   EPS    =         0.016705
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630323 eV

  maximum distance moved by ions :      0.26E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.1184: real time      1.1200


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1017
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3383: real time      0.3384

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1135335E-05  (-0.3064976E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.50426E-03    rms(broyden)= 0.50091E-03
  rms(prec ) = 0.60755E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160154
  -Hartree energ DENC   =       -25.72681197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765154
  PAW double counting   =        17.68214413      -17.72205374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165078 eV

  energy without entropy =       -6.63165078  energy(sigma->0) =       -6.63165078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.0984: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3330

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1186095E-05  (-0.7837884E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.34770E-03    rms(broyden)= 0.34730E-03
  rms(prec ) = 0.42548E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8928
  2.8928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160154
  -Hartree energ DENC   =       -25.72685276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765707
  PAW double counting   =        17.68229887      -17.72220851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783461
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165197 eV

  energy without entropy =       -6.63165197  energy(sigma->0) =       -6.63165197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6645030E-06  (-0.5890294E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79160154
  -Hartree energ DENC   =       -25.72678672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764637
  PAW double counting   =        17.68222847      -17.72213789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165263 eV

  energy without entropy =       -6.63165263  energy(sigma->0) =       -6.63165263


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3996     alpha+bet : -0.0552

 val. band max:       -9.8589454168   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726698167   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6862756000
 Fermi energy:        -9.7836543821

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1727      0.00000
      3       0.0138      0.00000
      4       0.9116      0.00000
      5       0.9171      0.00000
      6       1.3370      0.00000
      7       1.3679      0.00000
      8       1.3951      0.00000
      9       1.7837      0.00000
     10       2.2553      0.00000
     11       2.2679      0.00000
     12       2.6605      0.00000
     13       2.6888      0.00000
     14       2.7447      0.00000
     15       2.8279      0.00000
     16       2.8663      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.043   0.274
 -0.390   0.057   0.006   0.006  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.043   0.006   0.001   0.001  -0.004
  0.274  -0.040  -0.004  -0.004   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1451: real time      0.1452
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.47563    -2.35478    -2.32925    -2.46414     0.38975    -2.54556
  Hartree    10.14721     7.78789     7.79170    -0.35990     0.05693    -0.37182
  E(xc)      -5.50565    -5.71934    -5.71900    -0.03350     0.00529    -0.03458
  Local     -27.64017   -14.66381   -14.68474     2.00684    -0.31742     2.07317
  n-local    -5.47092    -4.84319    -4.84420     0.09842    -0.01553     0.10166
  augment     0.20872     0.24364     0.24359     0.00547    -0.00086     0.00564
  Kinetic    12.69232    19.46697    19.45603     1.06195    -0.16795     1.09713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.08312    -0.07287    -0.07614     0.31514    -0.04979     0.32565
  in kB      -3.33752    -0.11675    -0.12199     0.50491    -0.07977     0.52174
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.337      -0.117      -0.113       0.505      -0.080       0.523

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 -.286E+01   -.194E+02 0.297E+01 0.307E+01   0.379E+01 -.581E+00 -.600E+00   -.293E-06 0.551E-06 -.748E-05
   -.181E+02 0.277E+01 0.286E+01   0.194E+02 -.297E+01 -.307E+01   -.379E+01 0.581E+00 0.600E+00   0.296E-06 -.551E-06 0.748E-05
 -----------------------------------------------------------------------------------------------
   -.269E-08 0.434E-10 0.405E-10   0.000E+00 0.000E+00 0.000E+00   -.285E-09 -.765E-10 -.599E-10   0.248E-08 -.120E-10 -.108E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58494      5.06355      5.06564         2.481505     -0.379855     -0.392446
      5.41506      4.93645      4.93436        -2.481505      0.379855      0.392446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165263 eV

  energy  without entropy=       -6.63165263  energy(sigma->0) =       -6.63165263
 d Force =-0.1634348E-05[-0.409E-04, 0.377E-04]  d Energy =-0.2812017E-06-0.135E-05
 d Force = 0.1968830E-05[ 0.323E-03,-0.319E-03]  d Ewald  = 0.1968870E-05-0.403E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.003087
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.82 K)
  nose potential ES     =        -0.021983
  nose kinetic   EPS    =         0.020228
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630320 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.4738: real time      1.4761


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1045
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2168577E-05  (-0.3581544E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.56265E-03    rms(broyden)= 0.55943E-03
  rms(prec ) = 0.67443E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159933
  -Hartree energ DENC   =       -25.72679407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764922
  PAW double counting   =        17.68223257      -17.72214202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164980 eV

  energy without entropy =       -6.63164980  energy(sigma->0) =       -6.63164980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1039
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1344961E-05  (-0.8894319E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.38546E-03    rms(broyden)= 0.38508E-03
  rms(prec ) = 0.46828E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8712
  2.8712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159933
  -Hartree energ DENC   =       -25.72668099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763177
  PAW double counting   =        17.68212071      -17.72202970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165115 eV

  energy without entropy =       -6.63165115  energy(sigma->0) =       -6.63165115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3281: real time      0.3282

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1199645E-05  (-0.6713962E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.41178E-04    rms(broyden)= 0.40915E-04
  rms(prec ) = 0.70303E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8746
  0.9981  2.7511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159933
  -Hartree energ DENC   =       -25.72681607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765163
  PAW double counting   =        17.68257501      -17.72248464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165235 eV

  energy without entropy =       -6.63165235  energy(sigma->0) =       -6.63165235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6970606E-06  (-0.6292424E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159933
  -Hartree energ DENC   =       -25.72680728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764996
  PAW double counting   =        17.68251126      -17.72242083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165304 eV

  energy without entropy =       -6.63165304  energy(sigma->0) =       -6.63165304


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4004     alpha+bet : -0.0552

 val. band max:       -9.8589359550   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733686995   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6855672555
 Fermi energy:        -9.7836511893

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1734      0.00000
      3       0.0137      0.00000
      4       0.9113      0.00000
      5       0.9170      0.00000
      6       1.3364      0.00000
      7       1.3667      0.00000
      8       1.3943      0.00000
      9       1.7818      0.00000
     10       2.2543      0.00000
     11       2.2677      0.00000
     12       2.6597      0.00000
     13       2.6882      0.00000
     14       2.7445      0.00000
     15       2.8269      0.00000
     16       2.8652      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.045   0.274
 -0.390   0.057   0.006   0.007  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.045   0.007   0.001   0.001  -0.005
  0.274  -0.040  -0.004  -0.005   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.44103    -2.35554    -2.29389    -2.45903     0.40599    -2.65141
  Hartree    10.14205     7.78777     7.79697    -0.35916     0.05931    -0.38729
  E(xc)      -5.50613    -5.71935    -5.71852    -0.03343     0.00552    -0.03603
  Local     -27.61179   -14.66318   -14.71373     2.00268    -0.33064     2.15939
  n-local    -5.46954    -4.84316    -4.84561     0.09821    -0.01618     0.10589
  augment     0.20879     0.24365     0.24350     0.00546    -0.00090     0.00588
  Kinetic    12.70713    19.46729    19.44087     1.05975    -0.17496     1.14277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.07871    -0.07278    -0.08066     0.31448    -0.05187     0.33921
  in kB      -3.33047    -0.11661    -0.12923     0.50385    -0.08310     0.54348
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.330      -0.117      -0.119       0.504      -0.083       0.545

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 -.299E+01   -.194E+02 0.297E+01 0.320E+01   0.379E+01 -.580E+00 -.626E+00   0.736E-05 -.615E-06 -.570E-05
   -.181E+02 0.277E+01 0.299E+01   0.194E+02 -.297E+01 -.320E+01   -.379E+01 0.580E+00 0.626E+00   -.736E-05 0.615E-06 0.570E-05
 -----------------------------------------------------------------------------------------------
   0.201E-09 0.597E-10 -.467E-10   0.000E+00 0.000E+00 0.000E+00   0.216E-10 0.334E-10 -.857E-11   -.140E-09 -.989E-10 0.285E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58538      5.06348      5.06845         2.478858     -0.379476     -0.409173
      5.41462      4.93652      4.93155        -2.478858      0.379476      0.409173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165304 eV

  energy  without entropy=       -6.63165304  energy(sigma->0) =       -6.63165304
 d Force = 0.1846068E-06[-0.479E-04, 0.483E-04]  d Energy = 0.4085871E-06-0.224E-06
 d Force = 0.2211207E-05[ 0.379E-03,-0.375E-03]  d Ewald  = 0.2211258E-05-0.514E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.003652
  kin. lattice  EKIN_LAT=         0.000000  (temperature   42.38 K)
  nose potential ES     =        -0.026316
  nose kinetic   EPS    =         0.024001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630316 eV

  maximum distance moved by ions :      0.31E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7868: real time      1.7886


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1408969E-05  (-0.4264035E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.61964E-03    rms(broyden)= 0.61629E-03
  rms(prec ) = 0.72733E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159683
  -Hartree energ DENC   =       -25.72678729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764810
  PAW double counting   =        17.68237981      -17.72228924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165094 eV

  energy without entropy =       -6.63165094  energy(sigma->0) =       -6.63165094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1648980E-05  (-0.1109298E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.42571E-03    rms(broyden)= 0.42529E-03
  rms(prec ) = 0.50552E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8856
  2.8856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159683
  -Hartree energ DENC   =       -25.72673809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764042
  PAW double counting   =        17.68245717      -17.72236630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165259 eV

  energy without entropy =       -6.63165259  energy(sigma->0) =       -6.63165259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9458377E-06  (-0.7904886E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159683
  -Hartree energ DENC   =       -25.72680862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765012
  PAW double counting   =        17.68274582      -17.72265542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786868
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165353 eV

  energy without entropy =       -6.63165353  energy(sigma->0) =       -6.63165353


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3997     alpha+bet : -0.0552

 val. band max:       -9.8589343398   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727986679   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6861356719
 Fermi energy:        -9.7836414284

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1728      0.00000
      3       0.0137      0.00000
      4       0.9114      0.00000
      5       0.9171      0.00000
      6       1.3365      0.00000
      7       1.3678      0.00000
      8       1.3954      0.00000
      9       1.7831      0.00000
     10       2.2555      0.00000
     11       2.2687      0.00000
     12       2.6617      0.00000
     13       2.6885      0.00000
     14       2.7431      0.00000
     15       2.8271      0.00000
     16       2.8666      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.047   0.273
 -0.390   0.057   0.006   0.007  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.047   0.007   0.001   0.001  -0.005
  0.273  -0.040  -0.004  -0.005   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.40166    -2.35641    -2.25365    -2.45322     0.42362    -2.76640
  Hartree    10.13618     7.78764     7.80296    -0.35831     0.06188    -0.40407
  E(xc)      -5.50665    -5.71936    -5.71798    -0.03335     0.00575    -0.03758
  Local     -27.57953   -14.66247   -14.74671     1.99795    -0.34500     2.25302
  n-local    -5.46798    -4.84312    -4.84720     0.09798    -0.01688     0.11048
  augment     0.20888     0.24365     0.24341     0.00544    -0.00094     0.00613
  Kinetic    12.72397    19.46765    19.42366     1.05724    -0.18255     1.19229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.07372    -0.07268    -0.08577     0.31374    -0.05411     0.35388
  in kB      -3.32247    -0.11645    -0.13742     0.50267    -0.08670     0.56698
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.322      -0.116      -0.125       0.503      -0.087       0.569

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.181E+02 -.277E+01 -.312E+01   -.194E+02 0.297E+01 0.334E+01   0.379E+01 -.580E+00 -.654E+00   0.688E-05 -.499E-06 -.142E-04
   -.181E+02 0.277E+01 0.312E+01   0.194E+02 -.297E+01 -.334E+01   -.379E+01 0.580E+00 0.654E+00   -.688E-05 0.499E-06 0.142E-04
 -----------------------------------------------------------------------------------------------
   -.357E-09 0.277E-09 0.332E-10   0.000E+00 0.000E+00 0.000E+00   -.338E-10 0.666E-10 0.158E-11   0.313E-09 -.169E-09 -.414E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58588      5.06341      5.07150         2.475836     -0.379041     -0.427494
      5.41412      4.93659      4.92850        -2.475836      0.379041      0.427494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165353 eV

  energy  without entropy=       -6.63165353  energy(sigma->0) =       -6.63165353
 d Force = 0.1268813E-06[-0.574E-04, 0.577E-04]  d Energy = 0.4887879E-06-0.362E-06
 d Force = 0.2503835E-05[ 0.451E-03,-0.446E-03]  d Ewald  = 0.2503905E-05-0.706E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631654  see above
  kinetic energy EKIN   =         0.004382
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.85 K)
  nose potential ES     =        -0.031014
  nose kinetic   EPS    =         0.027976
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630309 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4573: real time      1.4591


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1132
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3538: real time      0.3539

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3439090E-05  (-0.5153569E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373256 magnetization 

 Broyden mixing:
  rms(total) = 0.68167E-03    rms(broyden)= 0.67777E-03
  rms(prec ) = 0.81433E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159397
  -Hartree energ DENC   =       -25.72680324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765176
  PAW double counting   =        17.68269429      -17.72260383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786853
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164915 eV

  energy without entropy =       -6.63164915  energy(sigma->0) =       -6.63164915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1808286E-05  (-0.1200922E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.46327E-03    rms(broyden)= 0.46284E-03
  rms(prec ) = 0.56116E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8555
  2.8555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159397
  -Hartree energ DENC   =       -25.72666197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762958
  PAW double counting   =        17.68261189      -17.72252074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71799012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165095 eV

  energy without entropy =       -6.63165095  energy(sigma->0) =       -6.63165095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0989: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1256593E-05  (-0.9558053E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.47330E-04    rms(broyden)= 0.47018E-04
  rms(prec ) = 0.81678E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8741
  1.0010  2.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159397
  -Hartree energ DENC   =       -25.72681915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765270
  PAW double counting   =        17.68306261      -17.72297227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165221 eV

  energy without entropy =       -6.63165221  energy(sigma->0) =       -6.63165221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7922590E-06  (-0.8278853E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159397
  -Hartree energ DENC   =       -25.72680812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765065
  PAW double counting   =        17.68298538      -17.72289497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786635
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165300 eV

  energy without entropy =       -6.63165300  energy(sigma->0) =       -6.63165300


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4006     alpha+bet : -0.0552

 val. band max:       -9.8589331737   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735955654   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6853376083
 Fermi energy:        -9.7836531754

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1736      0.00000
      3       0.0136      0.00000
      4       0.9112      0.00000
      5       0.9179      0.00000
      6       1.3365      0.00000
      7       1.3659      0.00000
      8       1.3939      0.00000
      9       1.7802      0.00000
     10       2.2537      0.00000
     11       2.2680      0.00000
     12       2.6583      0.00000
     13       2.6885      0.00000
     14       2.7459      0.00000
     15       2.8266      0.00000
     16       2.8644      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.049   0.273
 -0.390   0.057   0.006   0.007  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.049   0.007   0.001   0.001  -0.005
  0.273  -0.040  -0.004  -0.005   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0990: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.35648    -2.35741    -2.20747    -2.44654     0.44290    -2.89209
  Hartree    10.12944     7.78749     7.80985    -0.35733     0.06470    -0.42244
  E(xc)      -5.50727    -5.71938    -5.71736    -0.03326     0.00602    -0.03930
  Local     -27.54248   -14.66165   -14.78457     1.99251    -0.36071     2.35541
  n-local    -5.46619    -4.84308    -4.84903     0.09771    -0.01765     0.11550
  augment     0.20898     0.24365     0.24330     0.00543    -0.00098     0.00641
  Kinetic    12.74333    19.46809    19.40388     1.05436    -0.19087     1.24651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.06796    -0.07254    -0.09166     0.31288    -0.05659     0.37001
  in kB      -3.31324    -0.11622    -0.14686     0.50129    -0.09066     0.59282
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.313      -0.116      -0.132       0.501      -0.091       0.595

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.276E+01 -.326E+01   -.193E+02 0.296E+01 0.350E+01   0.378E+01 -.579E+00 -.684E+00   0.802E-05 -.643E-06 -.806E-05
   -.180E+02 0.276E+01 0.326E+01   0.193E+02 -.296E+01 -.350E+01   -.378E+01 0.579E+00 0.684E+00   -.802E-05 0.643E-06 0.806E-05
 -----------------------------------------------------------------------------------------------
   0.317E-10 -.225E-10 -.181E-10   0.000E+00 0.000E+00 0.000E+00   0.215E-11 -.139E-10 0.889E-12   -.204E-10 0.244E-10 0.161E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58646      5.06332      5.07486         2.472373     -0.378545     -0.447504
      5.41354      4.93668      4.92514        -2.472373      0.378545      0.447504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165300 eV

  energy  without entropy=       -6.63165300  energy(sigma->0) =       -6.63165300
 d Force = 0.9382696E-07[-0.691E-04, 0.692E-04]  d Energy =-0.5277903E-06 0.622E-06
 d Force = 0.2858116E-05[ 0.545E-03,-0.539E-03]  d Ewald  = 0.2858211E-05-0.951E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.005330
  kin. lattice  EKIN_LAT=         0.000000  (temperature   61.85 K)
  nose potential ES     =        -0.036065
  nose kinetic   EPS    =         0.032088
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630299 eV

  maximum distance moved by ions :      0.38E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8009: real time      1.8026


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1026
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3419: real time      0.3420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3046105E-05  (-0.6304777E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.75407E-03    rms(broyden)= 0.74999E-03
  rms(prec ) = 0.88538E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159067
  -Hartree energ DENC   =       -25.72678787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764957
  PAW double counting   =        17.68282702      -17.72273645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787853
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164917 eV

  energy without entropy =       -6.63164917  energy(sigma->0) =       -6.63164917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2463172E-05  (-0.1635359E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.51762E-03    rms(broyden)= 0.51711E-03
  rms(prec ) = 0.61473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8813
  2.8813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159067
  -Hartree energ DENC   =       -25.72672116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763889
  PAW double counting   =        17.68295448      -17.72286345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71793748
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165163 eV

  energy without entropy =       -6.63165163  energy(sigma->0) =       -6.63165163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3278: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1347671E-05  (-0.1167716E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.54645E-04    rms(broyden)= 0.54283E-04
  rms(prec ) = 0.83855E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  1.0080  2.7306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159067
  -Hartree energ DENC   =       -25.72680808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765080
  PAW double counting   =        17.68328836      -17.72319797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786318
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165298 eV

  energy without entropy =       -6.63165298  energy(sigma->0) =       -6.63165298


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7279543E-06  (-0.9849224E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79159067
  -Hartree energ DENC   =       -25.72679960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764917
  PAW double counting   =        17.68322507      -17.72313461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165370 eV

  energy without entropy =       -6.63165370  energy(sigma->0) =       -6.63165370


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4005     alpha+bet : -0.0552

 val. band max:       -9.8589354163   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735175293   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6854178870
 Fermi energy:        -9.7836522817

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1735      0.00000
      3       0.0136      0.00000
      4       0.9112      0.00000
      5       0.9178      0.00000
      6       1.3362      0.00000
      7       1.3662      0.00000
      8       1.3944      0.00000
      9       1.7804      0.00000
     10       2.2541      0.00000
     11       2.2686      0.00000
     12       2.6598      0.00000
     13       2.6884      0.00000
     14       2.7443      0.00000
     15       2.8261      0.00000
     16       2.8650      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.052   0.273
 -0.390   0.057   0.006   0.008  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.052   0.008   0.001   0.001  -0.005
  0.273  -0.040  -0.004  -0.005   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.30415    -2.35858    -2.15399    -2.43880     0.46411    -3.03029
  Hartree    10.12164     7.78732     7.81782    -0.35620     0.06780    -0.44263
  E(xc)      -5.50797    -5.71939    -5.71663    -0.03315     0.00631    -0.04118
  Local     -27.49959   -14.66069   -14.82842     1.98620    -0.37798     2.46797
  n-local    -5.46411    -4.84304    -4.85116     0.09740    -0.01850     0.12102
  augment     0.20910     0.24366     0.24317     0.00541    -0.00103     0.00672
  Kinetic    12.76572    19.46859    19.38099     1.05102    -0.20000     1.30607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.06131    -0.07238    -0.09847     0.31189    -0.05930     0.38768
  in kB      -3.30259    -0.11597    -0.15776     0.49971    -0.09500     0.62114
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.302      -0.116      -0.140       0.500      -0.095       0.624

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.276E+01 -.343E+01   -.193E+02 0.296E+01 0.367E+01   0.377E+01 -.578E+00 -.718E+00   0.525E-05 -.181E-06 -.112E-04
   -.180E+02 0.276E+01 0.343E+01   0.193E+02 -.296E+01 -.367E+01   -.377E+01 0.578E+00 0.718E+00   -.525E-05 0.181E-06 0.112E-04
 -----------------------------------------------------------------------------------------------
   -.365E-10 0.277E-10 0.942E-11   0.000E+00 0.000E+00 0.000E+00   0.379E-12 0.178E-10 -.109E-11   0.269E-10 -.309E-10 -.756E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58714      5.06323      5.07856         2.468350     -0.377966     -0.469662
      5.41286      4.93677      4.92144        -2.468350      0.377966      0.469662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165370 eV

  energy  without entropy=       -6.63165370  energy(sigma->0) =       -6.63165370
 d Force = 0.2282714E-06[-0.846E-04, 0.851E-04]  d Energy = 0.7004335E-06-0.472E-06
 d Force = 0.3288559E-05[ 0.667E-03,-0.660E-03]  d Ewald  = 0.3298502E-05-0.994E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1379: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631654  see above
  kinetic energy EKIN   =         0.006569
  kin. lattice  EKIN_LAT=         0.000000  (temperature   76.23 K)
  nose potential ES     =        -0.041453
  nose kinetic   EPS    =         0.036251
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630287 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7845: real time      1.7864


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4805240E-05  (-0.7817637E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373257 magnetization 

 Broyden mixing:
  rms(total) = 0.84309E-03    rms(broyden)= 0.83848E-03
  rms(prec ) = 0.99006E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158686
  -Hartree energ DENC   =       -25.72679016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765062
  PAW double counting   =        17.68310971      -17.72301917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164817 eV

  energy without entropy =       -6.63164817  energy(sigma->0) =       -6.63164817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2972072E-05  (-0.1921983E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.57415E-03    rms(broyden)= 0.57360E-03
  rms(prec ) = 0.68228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8573
  2.8573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158686
  -Hartree energ DENC   =       -25.72670899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763805
  PAW double counting   =        17.68322716      -17.72313609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165114 eV

  energy without entropy =       -6.63165114  energy(sigma->0) =       -6.63165114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1060
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3306: real time      0.3308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1548458E-05  (-0.1421471E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.57191E-04    rms(broyden)= 0.56777E-04
  rms(prec ) = 0.91586E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  1.0086  2.7307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158686
  -Hartree energ DENC   =       -25.72680507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765057
  PAW double counting   =        17.68359413      -17.72350372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786189
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165269 eV

  energy without entropy =       -6.63165269  energy(sigma->0) =       -6.63165269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7952675E-06  (-0.1137760E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158686
  -Hartree energ DENC   =       -25.72679795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764918
  PAW double counting   =        17.68352905      -17.72343858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786847
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165349 eV

  energy without entropy =       -6.63165349  energy(sigma->0) =       -6.63165349


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4007     alpha+bet : -0.0552

 val. band max:       -9.8589342357   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736421453   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6852920904
 Fermi energy:        -9.7836549325

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1736      0.00000
      3       0.0135      0.00000
      4       0.9112      0.00000
      5       0.9185      0.00000
      6       1.3364      0.00000
      7       1.3656      0.00000
      8       1.3940      0.00000
      9       1.7793      0.00000
     10       2.2537      0.00000
     11       2.2687      0.00000
     12       2.6586      0.00000
     13       2.6886      0.00000
     14       2.7457      0.00000
     15       2.8262      0.00000
     16       2.8643      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.002  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.002   0.000  -0.342  -0.002
 -0.006  -0.012  -0.002  -0.002  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.055   0.272
 -0.390   0.057   0.006   0.008  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.055   0.008   0.001   0.001  -0.006
  0.272  -0.040  -0.004  -0.006   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0988: real time      0.0988
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.24303    -2.35994    -2.09151    -2.42975     0.48755    -3.18306
  Hartree    10.11253     7.78712     7.82714    -0.35488     0.07122    -0.46494
  E(xc)      -5.50880    -5.71941    -5.71579    -0.03303     0.00662    -0.04325
  Local     -27.44948   -14.65958   -14.87963     1.97883    -0.39708     2.59239
  n-local    -5.46169    -4.84298    -4.85363     0.09704    -0.01943     0.12712
  augment     0.20923     0.24367     0.24302     0.00539    -0.00108     0.00706
  Kinetic    12.79189    19.46917    19.35424     1.04712    -0.21011     1.37192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.05354    -0.07220    -0.10642     0.31073    -0.06229     0.40723
  in kB      -3.29014    -0.11568    -0.17051     0.49785    -0.09981     0.65246
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.289      -0.116      -0.148       0.498      -0.100       0.657

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.180E+02 -.275E+01 -.361E+01   -.193E+02 0.295E+01 0.387E+01   0.377E+01 -.577E+00 -.756E+00   0.504E-05 -.859E-07 -.126E-04
   -.180E+02 0.275E+01 0.361E+01   0.193E+02 -.295E+01 -.387E+01   -.377E+01 0.577E+00 0.756E+00   -.504E-05 0.858E-07 0.126E-04
 -----------------------------------------------------------------------------------------------
   -.428E-10 0.246E-10 0.107E-10   0.000E+00 0.000E+00 0.000E+00   -.263E-11 0.214E-11 0.652E-11   0.318E-10 -.270E-10 -.828E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58792      5.06311      5.08268         2.463639     -0.377286     -0.494283
      5.41208      4.93689      4.91732        -2.463639      0.377286      0.494283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165349 eV

  energy  without entropy=       -6.63165349  energy(sigma->0) =       -6.63165349
 d Force = 0.2204740E-06[-0.105E-03, 0.105E-03]  d Energy =-0.2173970E-06 0.438E-06
 d Force = 0.3812835E-05[ 0.827E-03,-0.819E-03]  d Ewald  = 0.3813028E-05-0.193E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.008196
  kin. lattice  EKIN_LAT=         0.000000  (temperature   95.11 K)
  nose potential ES     =        -0.047158
  nose kinetic   EPS    =         0.040346
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630270 eV

  maximum distance moved by ions :      0.47E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7913: real time      1.7933


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6323635E-05  (-0.9808389E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373254 magnetization 

 Broyden mixing:
  rms(total) = 0.94393E-03    rms(broyden)= 0.93876E-03
  rms(prec ) = 0.11088E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158240
  -Hartree energ DENC   =       -25.72679245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765215
  PAW double counting   =        17.68340719      -17.72331666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786543
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164637 eV

  energy without entropy =       -6.63164637  energy(sigma->0) =       -6.63164637


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0502
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3823908E-05  (-0.2438140E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.64366E-03    rms(broyden)= 0.64304E-03
  rms(prec ) = 0.76481E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8600
  2.8600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158240
  -Hartree energ DENC   =       -25.72669415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763646
  PAW double counting   =        17.68357395      -17.72348272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165019 eV

  energy without entropy =       -6.63165019  energy(sigma->0) =       -6.63165019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0926: real time      0.0927
    --------------------------------------------
      LOOP:  cpu time      0.3236: real time      0.3238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1960890E-05  (-0.1786323E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.64346E-04    rms(broyden)= 0.63882E-04
  rms(prec ) = 0.10280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8695
  1.0079  2.7311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158240
  -Hartree energ DENC   =       -25.72680655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765137
  PAW double counting   =        17.68395058      -17.72386019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785620
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165215 eV

  energy without entropy =       -6.63165215  energy(sigma->0) =       -6.63165215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9614334E-06  (-0.1420577E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79158240
  -Hartree energ DENC   =       -25.72679927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764989
  PAW double counting   =        17.68387445      -17.72378399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786302
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165311 eV

  energy without entropy =       -6.63165311  energy(sigma->0) =       -6.63165311


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4013     alpha+bet : -0.0552

 val. band max:       -9.8589315100   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1741409636   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6847905465
 Fermi energy:        -9.7836590851

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1741      0.00000
      3       0.0134      0.00000
      4       0.9110      0.00000
      5       0.9191      0.00000
      6       1.3364      0.00000
      7       1.3646      0.00000
      8       1.3932      0.00000
      9       1.7771      0.00000
     10       2.2525      0.00000
     11       2.2684      0.00000
     12       2.6567      0.00000
     13       2.6886      0.00000
     14       2.7473      0.00000
     15       2.8257      0.00000
     16       2.8632      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.003  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.003   0.000  -0.342  -0.003
 -0.006  -0.012  -0.002  -0.003  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.042  -0.058   0.271
 -0.390   0.057   0.006   0.008  -0.040
 -0.042   0.006   0.001   0.001  -0.004
 -0.058   0.008   0.001   0.001  -0.006
  0.271  -0.040  -0.004  -0.006   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0990: real time      0.0990
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.17101    -2.36154    -2.01789    -2.41907     0.51360    -3.35270
  Hartree    10.10180     7.78688     7.83811    -0.35332     0.07503    -0.48972
  E(xc)      -5.50977    -5.71943    -5.71480    -0.03288     0.00698    -0.04556
  Local     -27.39044   -14.65826   -14.93998     1.97014    -0.41829     2.73055
  n-local    -5.45883    -4.84291    -4.85655     0.09662    -0.02047     0.13390
  augment     0.20939     0.24368     0.24285     0.00537    -0.00114     0.00744
  Kinetic    12.82272    19.46986    19.32273     1.04252    -0.22133     1.44504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.04438    -0.07199    -0.11579     0.30937    -0.06563     0.42895
  in kB      -3.27546    -0.11534    -0.18551     0.49566    -0.10514     0.68725
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.274      -0.115      -0.157       0.495      -0.106       0.693

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.275E+01 -.381E+01   -.192E+02 0.295E+01 0.408E+01   0.376E+01 -.576E+00 -.798E+00   0.545E-05 -.629E-07 -.140E-04
   -.179E+02 0.275E+01 0.381E+01   0.192E+02 -.295E+01 -.408E+01   -.376E+01 0.576E+00 0.798E+00   -.545E-05 0.629E-07 0.140E-04
 -----------------------------------------------------------------------------------------------
   -.154E-10 0.117E-10 0.256E-11   0.000E+00 0.000E+00 0.000E+00   0.133E-11 0.550E-11 0.461E-11   0.112E-10 -.131E-10 -.180E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58885      5.06298      5.08728         2.458080     -0.376481     -0.521789
      5.41115      4.93702      4.91272        -2.458080      0.376481      0.521789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165311 eV

  energy  without entropy=       -6.63165311  energy(sigma->0) =       -6.63165311
 d Force = 0.3168604E-06[-0.132E-03, 0.132E-03]  d Energy =-0.3726712E-06 0.690E-06
 d Force = 0.4452537E-05[ 0.104E-02,-0.103E-02]  d Ewald  = 0.4452821E-05-0.284E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1391: real time      0.1392


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631653  see above
  kinetic energy EKIN   =         0.010341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  120.00 K)
  nose potential ES     =        -0.053153
  nose kinetic   EPS    =         0.044219
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630246 eV

  maximum distance moved by ions :      0.53E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7885: real time      1.7905


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1050
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7969723E-05  (-0.1243817E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373251 magnetization 

 Broyden mixing:
  rms(total) = 0.10622E-02    rms(broyden)= 0.10564E-02
  rms(prec ) = 0.12478E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72679521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765417
  PAW double counting   =        17.68372741      -17.72363688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164418 eV

  energy without entropy =       -6.63164418  energy(sigma->0) =       -6.63164418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5021822E-05  (-0.3118251E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.72509E-03    rms(broyden)= 0.72438E-03
  rms(prec ) = 0.86152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8608
  2.8608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72667410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763472
  PAW double counting   =        17.68392319      -17.72383179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796482
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63164920 eV

  energy without entropy =       -6.63164920  energy(sigma->0) =       -6.63164920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3284: real time      0.3285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2515042E-05  (-0.2268284E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.72553E-04    rms(broyden)= 0.72028E-04
  rms(prec ) = 0.11606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  1.0075  2.7312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72681428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765330
  PAW double counting   =        17.68433823      -17.72424787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165172 eV

  energy without entropy =       -6.63165172  energy(sigma->0) =       -6.63165172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3373: real time      0.3374

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1158374E-05  (-0.1794398E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.42869E-04    rms(broyden)= 0.42829E-04
  rms(prec ) = 0.85815E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2128
  1.0117  3.1499  2.4768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72680435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765135
  PAW double counting   =        17.68424566      -17.72415523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165288 eV

  energy without entropy =       -6.63165288  energy(sigma->0) =       -6.63165288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2511483E-05  (-0.8526936E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.10512E-04    rms(broyden)= 0.10505E-04
  rms(prec ) = 0.29025E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1010
  3.4579  2.6908  0.9988  1.2566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72678672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764765
  PAW double counting   =        17.68406512      -17.72397459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165539 eV

  energy without entropy =       -6.63165539  energy(sigma->0) =       -6.63165539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1046
    MIXING:  cpu time      0.0999: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3304

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1396048E-05  (-0.2591925E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.88669E-05    rms(broyden)= 0.88666E-05
  rms(prec ) = 0.17044E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4263
  4.5689  2.9940  2.5797  1.0144  0.9744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72678235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764624
  PAW double counting   =        17.68407017      -17.72397964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165679 eV

  energy without entropy =       -6.63165679  energy(sigma->0) =       -6.63165679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8553993E-06  (-0.1757648E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157716
  -Hartree energ DENC   =       -25.72677996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764534
  PAW double counting   =        17.68412012      -17.72402962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787711
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165764 eV

  energy without entropy =       -6.63165764  energy(sigma->0) =       -6.63165764


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4000     alpha+bet : -0.0552

 val. band max:       -9.8589385575   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732610476   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6856775099
 Fermi energy:        -9.7836231681

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1733      0.00000
      3       0.0136      0.00000
      4       0.9109      0.00000
      5       0.9141      0.00000
      6       1.3318      0.00000
      7       1.3687      0.00000
      8       1.3989      0.00000
      9       1.7864      0.00000
     10       2.2581      0.00000
     11       2.2705      0.00000
     12       2.6721      0.00000
     13       2.6855      0.00000
     14       2.7299      0.00000
     15       2.8225      0.00000
     16       2.8704      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.003  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.003   0.000  -0.342  -0.003
 -0.006  -0.012  -0.002  -0.003  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041  -0.061   0.271
 -0.390   0.057   0.006   0.009  -0.040
 -0.041   0.006   0.001   0.001  -0.004
 -0.061   0.009   0.001   0.001  -0.006
  0.271  -0.040  -0.004  -0.006   0.028


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0999: real time      0.0999
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      13.08546    -2.36345    -1.93044    -2.40638     0.54263    -3.54176
  Hartree    10.08906     7.78659     7.85112    -0.35147     0.07926    -0.51730
  E(xc)      -5.51093    -5.71945    -5.71361    -0.03271     0.00738    -0.04815
  Local     -27.32034   -14.65669   -15.01164     1.95980    -0.44193     2.88448
  n-local    -5.45543    -4.84283    -4.86002     0.09611    -0.02163     0.14145
  augment     0.20957     0.24369     0.24266     0.00534    -0.00120     0.00786
  Kinetic    12.85925    19.47067    19.28535     1.03706    -0.23382     1.52637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.03359    -0.07173    -0.12683     0.30775    -0.06931     0.45295
  in kB      -3.25818    -0.11493    -0.20320     0.49307    -0.11105     0.72570
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.257      -0.115      -0.168       0.493      -0.112       0.733

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.274E+01 -.403E+01   -.192E+02 0.294E+01 0.432E+01   0.375E+01 -.574E+00 -.845E+00   0.360E-05 -.214E-06 -.413E-06
   -.179E+02 0.274E+01 0.403E+01   0.192E+02 -.294E+01 -.432E+01   -.375E+01 0.574E+00 0.845E+00   -.360E-05 0.214E-06 0.413E-06
 -----------------------------------------------------------------------------------------------
   -.195E-11 0.542E-12 0.508E-12   0.000E+00 0.000E+00 0.000E+00   0.534E-11 0.118E-11 -.231E-11   0.169E-11 -.701E-12 -.449E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.58996      5.06282      5.09245         2.451462     -0.375519     -0.552657
      5.41004      4.93718      4.90755        -2.451462      0.375519      0.552657
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165764 eV

  energy  without entropy=       -6.63165764  energy(sigma->0) =       -6.63165764
 d Force = 0.6834480E-06[-0.166E-03, 0.168E-03]  d Energy = 0.4527013E-05-0.384E-05
 d Force = 0.5233129E-05[ 0.131E-02,-0.130E-02]  d Ewald  = 0.5243373E-05-0.102E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1365: real time      0.1365


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631658  see above
  kinetic energy EKIN   =         0.013177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  152.91 K)
  nose potential ES     =        -0.059403
  nose kinetic   EPS    =         0.047664
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630220 eV

  maximum distance moved by ions :      0.60E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.408 BETA=-1.438
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.7849: real time      2.7870


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1012: real time      0.1012
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6510559E-05  (-0.1197566E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.24372E-04    rms(broyden)= 0.24332E-04
  rms(prec ) = 0.65039E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157099
  -Hartree energ DENC   =       -25.72673264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764424
  PAW double counting   =        17.68446906      -17.72437848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790987
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165027 eV

  energy without entropy =       -6.63165027  energy(sigma->0) =       -6.63165027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2047421E-05  (-0.2924555E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.18087E-04    rms(broyden)= 0.18084E-04
  rms(prec ) = 0.53220E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6137
  2.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157099
  -Hartree energ DENC   =       -25.72676655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764795
  PAW double counting   =        17.68448739      -17.72439693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165232 eV

  energy without entropy =       -6.63165232  energy(sigma->0) =       -6.63165232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3242: real time      0.3244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5510472E-05  (-0.1865139E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.66873E-05    rms(broyden)= 0.66870E-05
  rms(prec ) = 0.18725E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4779
  1.2351  3.7207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157099
  -Hartree energ DENC   =       -25.72680811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765062
  PAW double counting   =        17.68445803      -17.72436760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784819
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165783 eV

  energy without entropy =       -6.63165783  energy(sigma->0) =       -6.63165783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0500
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1282

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8802462E-06  (-0.1376581E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157099
  -Hartree energ DENC   =       -25.72679884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764857
  PAW double counting   =        17.68444117      -17.72435069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165871 eV

  energy without entropy =       -6.63165871  energy(sigma->0) =       -6.63165871


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4012     alpha+bet : -0.0552

 val. band max:       -9.8589281697   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751229530   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6838052167
 Fermi energy:        -9.7836894759

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1751      0.00000
      3       0.0134      0.00000
      4       0.9093      0.00000
      5       0.9109      0.00000
      6       1.3379      0.00000
      7       1.3678      0.00000
      8       1.3902      0.00000
      9       1.8094      0.00000
     10       2.2374      0.00000
     11       2.2574      0.00000
     12       2.6794      0.00000
     13       2.6851      0.00000
     14       2.7189      0.00000
     15       2.8357      0.00000
     16       2.8575      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
 -2.340  -4.032   0.001   0.001  -0.006
 -4.032  -6.861   0.002   0.003  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.001   0.003   0.000  -0.342  -0.003
 -0.006  -0.012  -0.002  -0.003  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041  -0.065   0.270
 -0.390   0.057   0.006   0.010  -0.040
 -0.041   0.006   0.001   0.001  -0.004
 -0.065   0.010   0.001   0.002  -0.007
  0.270  -0.040  -0.004  -0.007   0.027


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.98307    -2.36575    -1.82576    -2.39117     0.57508    -3.75299
  Hartree    10.07380     7.78625     7.86672    -0.34925     0.08400    -0.54815
  E(xc)      -5.51231    -5.71949    -5.71220    -0.03250     0.00782    -0.05101
  Local     -27.23640   -14.65480   -15.09744     1.94741    -0.46835     3.05651
  n-local    -5.45137    -4.84274    -4.86417     0.09550    -0.02293     0.14988
  augment     0.20980     0.24369     0.24243     0.00531    -0.00127     0.00833
  Kinetic    12.90306    19.47165    19.24056     1.03050    -0.24780     1.61740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.02061    -0.07145    -0.14012     0.30580    -0.07346     0.47996
  in kB      -3.23737    -0.11447    -0.22449     0.48995    -0.11769     0.76898
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.18 kB
  Total+kin.    -3.235      -0.114      -0.179       0.490      -0.119       0.779

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 -.273E+01 -.429E+01   -.191E+02 0.293E+01 0.460E+01   0.374E+01 -.573E+00 -.899E+00   0.231E-05 -.832E-06 0.264E-05
   -.178E+02 0.273E+01 0.429E+01   0.191E+02 -.293E+01 -.460E+01   -.374E+01 0.573E+00 0.899E+00   -.231E-05 0.832E-06 -.264E-05
 -----------------------------------------------------------------------------------------------
   -.327E-11 -.319E-12 0.873E-12   0.000E+00 0.000E+00 0.000E+00   0.864E-12 -.354E-11 -.178E-11   0.244E-11 0.696E-12 -.110E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59129      5.06262      5.09829         2.443517     -0.374362     -0.587478
      5.40871      4.93738      4.90171        -2.443517      0.374362      0.587478
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63165871 eV

  energy  without entropy=       -6.63165871  energy(sigma->0) =       -6.63165871
 d Force = 0.1340607E-05[-0.213E-03, 0.215E-03]  d Energy = 0.1072181E-05 0.268E-06
 d Force = 0.6183617E-05[ 0.168E-02,-0.167E-02]  d Ewald  = 0.6174480E-05 0.914E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631659  see above
  kinetic energy EKIN   =         0.016927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  196.43 K)
  nose potential ES     =        -0.065861
  nose kinetic   EPS    =         0.050412
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630181 eV

  maximum distance moved by ions :      0.68E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.422 BETA=-1.456
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7857: real time      1.7876


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0303: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3467: real time      0.3469

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2115754E-05  (-0.3639992E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.15563E-04    rms(broyden)= 0.15543E-04
  rms(prec ) = 0.42003E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156365
  -Hartree energ DENC   =       -25.72677899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764834
  PAW double counting   =        17.68472600      -17.72463537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165572 eV

  energy without entropy =       -6.63165572  energy(sigma->0) =       -6.63165572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1483425E-05  (-0.5169877E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.11824E-04    rms(broyden)= 0.11823E-04
  rms(prec ) = 0.33761E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4192
  1.4192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156365
  -Hartree energ DENC   =       -25.72681766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765335
  PAW double counting   =        17.68480105      -17.72471061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165720 eV

  energy without entropy =       -6.63165720  energy(sigma->0) =       -6.63165720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0522
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.0991: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      0.3313: real time      0.3315

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2925183E-05  (-0.5789989E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.48646E-05    rms(broyden)= 0.48644E-05
  rms(prec ) = 0.15242E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4796
  1.0012  3.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156365
  -Hartree energ DENC   =       -25.72679436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764847
  PAW double counting   =        17.68476883      -17.72467836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166013 eV

  energy without entropy =       -6.63166013  energy(sigma->0) =       -6.63166013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1035
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3319: real time      0.3321

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1127082E-05  (-0.2633353E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.26976E-05    rms(broyden)= 0.26976E-05
  rms(prec ) = 0.47996E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0608
  5.3107  1.0153  2.8564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156365
  -Hartree energ DENC   =       -25.72677531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764519
  PAW double counting   =        17.68475320      -17.72466270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166125 eV

  energy without entropy =       -6.63166125  energy(sigma->0) =       -6.63166125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1289: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1985280E-06  (-0.2596323E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79156365
  -Hartree energ DENC   =       -25.72677418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764499
  PAW double counting   =        17.68477255      -17.72468204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787285
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166145 eV

  energy without entropy =       -6.63166145  energy(sigma->0) =       -6.63166145


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3976     alpha+bet : -0.0552

 val. band max:       -9.8589364241   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718068666   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6871295575
 Fermi energy:        -9.7836445985

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1718      0.00000
      3       0.0132      0.00000
      4       0.9112      0.00000
      5       0.9143      0.00000
      6       1.3409      0.00000
      7       1.3687      0.00000
      8       1.3980      0.00000
      9       1.7960      0.00000
     10       2.2625      0.00000
     11       2.2652      0.00000
     12       2.6738      0.00000
     13       2.6856      0.00000
     14       2.7285      0.00000
     15       2.8391      0.00000
     16       2.8664      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.003  -0.012
  0.001   0.002  -0.342   0.000  -0.002
  0.002   0.003   0.000  -0.342  -0.003
 -0.006  -0.012  -0.002  -0.003  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041  -0.069   0.269
 -0.390   0.057   0.006   0.010  -0.039
 -0.041   0.006   0.001   0.001  -0.004
 -0.069   0.010   0.001   0.002  -0.007
  0.269  -0.039  -0.004  -0.007   0.027


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0991: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.85971    -2.36852    -1.69963    -2.37281     0.61138    -3.98918
  Hartree    10.05542     7.78583     7.88552    -0.34656     0.08930    -0.58265
  E(xc)      -5.51397    -5.71952    -5.71049    -0.03225     0.00831    -0.05423
  Local     -27.13528   -14.65253   -15.20084     1.93247    -0.49791     3.24886
  n-local    -5.44648    -4.84263    -4.86918     0.09477    -0.02438     0.15932
  augment     0.21006     0.24369     0.24216     0.00526    -0.00135     0.00885
  Kinetic    12.95586    19.47284    19.18658     1.02259    -0.26344     1.71919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.00493    -0.07109    -0.15613     0.30346    -0.07810     0.51016
  in kB      -3.21226    -0.11390    -0.25015     0.48619    -0.12513     0.81737
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -3.209      -0.114      -0.192       0.486      -0.127       0.831

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+02 -.272E+01 -.457E+01   -.190E+02 0.292E+01 0.491E+01   0.372E+01 -.570E+00 -.959E+00   0.651E-06 -.114E-06 -.436E-06
   -.178E+02 0.272E+01 0.457E+01   0.190E+02 -.292E+01 -.491E+01   -.372E+01 0.570E+00 0.959E+00   -.651E-06 0.114E-06 0.436E-06
 -----------------------------------------------------------------------------------------------
   0.865E-11 -.121E-11 -.224E-11   0.000E+00 0.000E+00 0.000E+00   -.372E-11 0.998E-12 0.381E-11   -.763E-11 0.121E-11 0.192E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59290      5.06239      5.10488         2.433924     -0.372959     -0.626894
      5.40710      4.93761      4.89512        -2.433924      0.372959      0.626894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166145 eV

  energy  without entropy=       -6.63166145  energy(sigma->0) =       -6.63166145
 d Force = 0.2073981E-05[-0.274E-03, 0.278E-03]  d Energy = 0.2738217E-05-0.664E-06
 d Force = 0.7334694E-05[ 0.217E-02,-0.215E-02]  d Ewald  = 0.7335679E-05-0.985E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631661  see above
  kinetic energy EKIN   =         0.021866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.74 K)
  nose potential ES     =        -0.072464
  nose kinetic   EPS    =         0.052126
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630134 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.468
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1364: real time      2.1384


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6535863E-06  (-0.4672616E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.99543E-05    rms(broyden)= 0.98547E-05
  rms(prec ) = 0.24431E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155493
  -Hartree energ DENC   =       -25.72679146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765012
  PAW double counting   =        17.68506538      -17.72497503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785228
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166191 eV

  energy without entropy =       -6.63166191  energy(sigma->0) =       -6.63166191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4544066E-06  (-0.4652694E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155493
  -Hartree energ DENC   =       -25.72675614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764426
  PAW double counting   =        17.68500136      -17.72491085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166236 eV

  energy without entropy =       -6.63166236  energy(sigma->0) =       -6.63166236


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4057     alpha+bet : -0.0552

 val. band max:       -9.8589411764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1779699890   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6809711874
 Fermi energy:        -9.7836504190

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1780      0.00000
      3       0.0150      0.00000
      4       0.9080      0.00000
      5       0.9100      0.00000
      6       1.3202      0.00000
      7       1.3653      0.00000
      8       1.3942      0.00000
      9       1.7816      0.00000
     10       2.2510      0.00000
     11       2.2649      0.00000
     12       2.6773      0.00000
     13       2.6829      0.00000
     14       2.7206      0.00000
     15       2.8088      0.00000
     16       2.8663      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.003  -0.012
  0.001   0.002  -0.342   0.001  -0.002
  0.002   0.003   0.001  -0.342  -0.003
 -0.006  -0.012  -0.002  -0.003  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041  -0.074   0.267
 -0.390   0.057   0.006   0.011  -0.039
 -0.041   0.006   0.001   0.001  -0.004
 -0.074   0.011   0.001   0.002  -0.007
  0.267  -0.039  -0.004  -0.007   0.027


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.71029    -2.37188    -1.54686    -2.35055     0.65193    -4.25292
  Hartree    10.03315     7.78533     7.90829    -0.34331     0.09523    -0.62116
  E(xc)      -5.51599    -5.71956    -5.70843    -0.03195     0.00886    -0.05781
  Local     -27.01280   -14.64977   -15.32607     1.91433    -0.53094     3.46365
  n-local    -5.44055    -4.84249    -4.87523     0.09388    -0.02600     0.16985
  augment     0.21039     0.24368     0.24185     0.00521    -0.00144     0.00943
  Kinetic    13.01981    19.47428    19.12119     1.01299    -0.28091     1.83283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.98595    -0.07067    -0.17552     0.30061    -0.08328     0.54387
  in kB      -3.18184    -0.11323    -0.28122     0.48163    -0.13343     0.87137
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.17 kB
  Total+kin.    -3.177      -0.113      -0.207       0.481      -0.136       0.891

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+02 -.271E+01 -.490E+01   -.189E+02 0.290E+01 0.526E+01   0.370E+01 -.568E+00 -.103E+01   0.498E-05 0.239E-06 -.150E-05
   -.177E+02 0.271E+01 0.490E+01   0.189E+02 -.290E+01 -.526E+01   -.370E+01 0.568E+00 0.103E+01   -.498E-05 -.239E-06 0.150E-05
 -----------------------------------------------------------------------------------------------
   -.332E-11 -.976E-12 -.573E-12   0.000E+00 0.000E+00 0.000E+00   0.627E-12 -.146E-11 -.264E-11   0.282E-11 0.247E-11 -.559E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59485      5.06210      5.11236         2.422251     -0.371247     -0.671576
      5.40515      4.93790      4.88764        -2.422251      0.371247      0.671576
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166236 eV

  energy  without entropy=       -6.63166236  energy(sigma->0) =       -6.63166236
 d Force = 0.2647394E-05[-0.355E-03, 0.360E-03]  d Energy = 0.9094649E-06 0.174E-05
 d Force = 0.8714138E-05[ 0.280E-02,-0.279E-02]  d Ewald  = 0.8715653E-05-0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631662  see above
  kinetic energy EKIN   =         0.028313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.55 K)
  nose potential ES     =        -0.079131
  nose kinetic   EPS    =         0.052403
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630077 eV

  maximum distance moved by ions :      0.88E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.433 BETA=-1.473
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1342: real time      1.1358


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4082949E-07  (-0.6178700E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.13127E-04    rms(broyden)= 0.12922E-04
  rms(prec ) = 0.44803E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154459
  -Hartree energ DENC   =       -25.72673358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764413
  PAW double counting   =        17.68510983      -17.72501922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166195 eV

  energy without entropy =       -6.63166195  energy(sigma->0) =       -6.63166195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0353: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1341: real time      0.1343

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9048222E-06  (-0.6586738E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79154459
  -Hartree energ DENC   =       -25.72678279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765061
  PAW double counting   =        17.68517586      -17.72508546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166285 eV

  energy without entropy =       -6.63166285  energy(sigma->0) =       -6.63166285


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4111     alpha+bet : -0.0552

 val. band max:       -9.8589260452   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1828570888   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6760689564
 Fermi energy:        -9.7836736317

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1829      0.00000
      3       0.0159      0.00000
      4       0.9042      0.00000
      5       0.9081      0.00000
      6       1.3126      0.00000
      7       1.3593      0.00000
      8       1.3897      0.00000
      9       1.7758      0.00000
     10       2.2438      0.00000
     11       2.2589      0.00000
     12       2.6763      0.00000
     13       2.6816      0.00000
     14       2.7154      0.00000
     15       2.7989      0.00000
     16       2.8598      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.004  -0.012
  0.001   0.002  -0.342   0.001  -0.002
  0.002   0.004   0.001  -0.341  -0.004
 -0.006  -0.012  -0.002  -0.004  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.041  -0.080   0.266
 -0.390   0.057   0.006   0.012  -0.039
 -0.041   0.006   0.001   0.001  -0.004
 -0.080   0.012   0.001   0.002  -0.008
  0.266  -0.039  -0.004  -0.008   0.027


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.52876    -2.37599    -1.36123    -2.32346     0.69704    -4.54621
  Hartree    10.00609     7.78472     7.93597    -0.33936     0.10182    -0.66400
  E(xc)      -5.51844    -5.71963    -5.70593    -0.03158     0.00947    -0.06180
  Local     -26.86399   -14.64640   -15.47824     1.89227    -0.56768     3.70251
  n-local    -5.43335    -4.84233    -4.88260     0.09280    -0.02780     0.18156
  augment     0.21078     0.24369     0.24145     0.00515    -0.00154     0.01008
  Kinetic    13.09752    19.47605    19.04175     1.00132    -0.30036     1.95922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.96290    -0.07014    -0.19909     0.29715    -0.08905     0.58137
  in kB      -3.14491    -0.11238    -0.31897     0.47608    -0.14267     0.93145
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -3.137      -0.112      -0.224       0.475      -0.147       0.958

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.176E+02 -.269E+01 -.527E+01   -.188E+02 0.289E+01 0.565E+01   0.368E+01 -.565E+00 -.110E+01   0.159E-04 -.282E-06 -.229E-05
   -.176E+02 0.269E+01 0.527E+01   0.188E+02 -.289E+01 -.565E+01   -.368E+01 0.565E+00 0.110E+01   -.159E-04 0.282E-06 0.229E-05
 -----------------------------------------------------------------------------------------------
   -.337E-11 0.885E-12 -.156E-11   0.000E+00 0.000E+00 0.000E+00   -.212E-12 0.782E-11 0.523E-11   0.222E-11 0.950E-12 0.667E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.59724      5.06175      5.12082         2.408003     -0.369158     -0.722180
      5.40276      4.93825      4.87918        -2.408003      0.369158      0.722180
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166285 eV

  energy  without entropy=       -6.63166285  energy(sigma->0) =       -6.63166285
 d Force = 0.2946225E-05[-0.460E-03, 0.466E-03]  d Energy = 0.4912450E-06 0.245E-05
 d Force = 0.1033809E-04[ 0.363E-02,-0.361E-02]  d Ewald  = 0.1034043E-04-0.233E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631663  see above
  kinetic energy EKIN   =         0.036594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.65 K)
  nose potential ES     =        -0.085756
  nose kinetic   EPS    =         0.050805
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630020 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.427 BETA=-1.470
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1440: real time      1.1457


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0000
    CHARGE:  cpu time      0.1044: real time      0.1045
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4557179E-05  (-0.8009601E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.10377E-04    rms(broyden)= 0.98890E-05
  rms(prec ) = 0.34863E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153239
  -Hartree energ DENC   =       -25.72681834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765500
  PAW double counting   =        17.68504615      -17.72495588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781224
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166650 eV

  energy without entropy =       -6.63166650  energy(sigma->0) =       -6.63166650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5484093E-06  (-0.3021217E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153239
  -Hartree energ DENC   =       -25.72678184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764905
  PAW double counting   =        17.68501000      -17.72491957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166705 eV

  energy without entropy =       -6.63166705  energy(sigma->0) =       -6.63166705


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4083     alpha+bet : -0.0552

 val. band max:       -9.8589217566   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1803500576   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6785716990
 Fermi energy:        -9.7836589067

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1804      0.00000
      3       0.0147      0.00000
      4       0.9079      0.00000
      5       0.9098      0.00000
      6       1.3194      0.00000
      7       1.3605      0.00000
      8       1.3913      0.00000
      9       1.7807      0.00000
     10       2.2474      0.00000
     11       2.2548      0.00000
     12       2.6752      0.00000
     13       2.6839      0.00000
     14       2.7189      0.00000
     15       2.8054      0.00000
     16       2.8616      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.004  -0.012
  0.001   0.002  -0.342   0.001  -0.002
  0.002   0.004   0.001  -0.341  -0.004
 -0.006  -0.012  -0.002  -0.004  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.040  -0.086   0.264
 -0.390   0.057   0.006   0.013  -0.039
 -0.040   0.006   0.001   0.001  -0.004
 -0.086   0.013   0.001   0.003  -0.009
  0.264  -0.039  -0.004  -0.009   0.026


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.30811    -2.38099    -1.13559    -2.29048     0.74686    -4.86986
  Hartree     9.97320     7.78398     7.96959    -0.33454     0.10909    -0.71127
  E(xc)      -5.52142    -5.71969    -5.70289    -0.03114     0.01015    -0.06620
  Local     -26.68311   -14.64230   -15.66320     1.86542    -0.60826     3.96610
  n-local    -5.42460    -4.84213    -4.89154     0.09148    -0.02979     0.19448
  augment     0.21126     0.24370     0.24095     0.00508    -0.00166     0.01081
  Kinetic    13.19194    19.47817    18.94517     0.98710    -0.32183     2.09873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.93488    -0.06951    -0.22775     0.29292    -0.09542     0.62279
  in kB      -3.10002    -0.11137    -0.36490     0.46931    -0.15289     0.99781
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.    -3.089      -0.111      -0.244       0.468      -0.158       1.035

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+02 -.267E+01 -.569E+01   -.187E+02 0.287E+01 0.610E+01   0.366E+01 -.561E+00 -.119E+01   0.131E-04 -.311E-06 0.283E-05
   -.174E+02 0.267E+01 0.569E+01   0.187E+02 -.287E+01 -.610E+01   -.366E+01 0.561E+00 0.119E+01   -.131E-04 0.311E-06 -.283E-05
 -----------------------------------------------------------------------------------------------
   0.460E-11 -.126E-11 -.254E-11   0.000E+00 0.000E+00 0.000E+00   0.234E-11 -.283E-13 0.475E-11   -.260E-11 0.147E-11 0.344E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60016      5.06132      5.13037         2.390533     -0.366582     -0.779275
      5.39984      4.93868      4.86963        -2.390533      0.366582      0.779275
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166705 eV

  energy  without entropy=       -6.63166705  energy(sigma->0) =       -6.63166705
 d Force = 0.3056330E-05[-0.594E-03, 0.600E-03]  d Energy = 0.4200767E-05-0.114E-05
 d Force = 0.1219683E-04[ 0.468E-02,-0.466E-02]  d Ewald  = 0.1220038E-04-0.355E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631667  see above
  kinetic energy EKIN   =         0.046960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  544.94 K)
  nose potential ES     =        -0.092201
  nose kinetic   EPS    =         0.046928
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629981 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.410 BETA=-1.454
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1339: real time      1.1356


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0481: real time      0.0483
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4451042E-05  (-0.8922444E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.98931E-05    rms(broyden)= 0.88245E-05
  rms(prec ) = 0.20021E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151814
  -Hartree energ DENC   =       -25.72674649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764348
  PAW double counting   =        17.68469395      -17.72460321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786326
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167096 eV

  energy without entropy =       -6.63167096  energy(sigma->0) =       -6.63167096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4137265E-06  (-0.2354522E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151814
  -Hartree energ DENC   =       -25.72672724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764025
  PAW double counting   =        17.68464350      -17.72455271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167137 eV

  energy without entropy =       -6.63167137  energy(sigma->0) =       -6.63167137


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.8589398713   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761354353   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6828044360
 Fermi energy:        -9.7837390638

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1761      0.00000
      3       0.0112      0.00000
      4       0.9103      0.00000
      5       0.9205      0.00000
      6       1.3449      0.00000
      7       1.3564      0.00000
      8       1.3860      0.00000
      9       1.7950      0.00000
     10       2.2382      0.00000
     11       2.2545      0.00000
     12       2.6641      0.00000
     13       2.6877      0.00000
     14       2.7368      0.00000
     15       2.8304      0.00000
     16       2.8511      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.004  -0.012
  0.001   0.002  -0.342   0.001  -0.002
  0.002   0.004   0.001  -0.341  -0.004
 -0.006  -0.012  -0.002  -0.004  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.040  -0.093   0.262
 -0.390   0.057   0.006   0.014  -0.038
 -0.040   0.006   0.001   0.001  -0.004
 -0.093   0.014   0.001   0.003  -0.009
  0.262  -0.038  -0.004  -0.009   0.026


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1361
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      12.04082    -2.38707    -0.86224    -2.25048     0.80121    -5.22264
  Hartree     9.93338     7.78308     8.01033    -0.32870     0.11703    -0.76281
  E(xc)      -5.52502    -5.71976    -5.69919    -0.03059     0.01089    -0.07099
  Local     -26.46403   -14.63732   -15.88726     1.83284    -0.65253     4.25342
  n-local    -5.41400    -4.84188    -4.90238     0.08988    -0.03196     0.20857
  augment     0.21186     0.24373     0.24032     0.00499    -0.00178     0.01159
  Kinetic    13.30631    19.48079    18.82823     0.96986    -0.34526     2.25079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.90094    -0.06870    -0.26244     0.28780    -0.10238     0.66793
  in kB      -3.04564    -0.11007    -0.42047     0.46111    -0.16404     1.07014
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.14 kB
  Total+kin.    -3.029      -0.110      -0.268       0.459      -0.172       1.121

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.265E+01 -.615E+01   -.185E+02 0.284E+01 0.660E+01   0.362E+01 -.556E+00 -.129E+01   -.159E-04 0.179E-05 0.793E-05
   -.173E+02 0.265E+01 0.615E+01   0.185E+02 -.284E+01 -.660E+01   -.362E+01 0.556E+00 0.129E+01   0.159E-04 -.179E-05 -.793E-05
 -----------------------------------------------------------------------------------------------
   -.329E-11 0.190E-11 0.346E-11   0.000E+00 0.000E+00 0.000E+00   -.700E-11 -.305E-11 -.608E-11   0.185E-11 -.186E-11 -.189E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60373      5.06079      5.14107         2.369211     -0.363425     -0.843277
      5.39627      4.93921      4.85893        -2.369211      0.363425      0.843277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167137 eV

  energy  without entropy=       -6.63167137  energy(sigma->0) =       -6.63167137
 d Force = 0.3155320E-05[-0.760E-03, 0.766E-03]  d Energy = 0.4316359E-05-0.116E-05
 d Force = 0.1423315E-04[ 0.598E-02,-0.595E-02]  d Ewald  = 0.1424835E-04-0.152E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1379: real time      0.1379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631671  see above
  kinetic energy EKIN   =         0.059435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  689.71 K)
  nose potential ES     =        -0.098296
  nose kinetic   EPS    =         0.040555
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629978 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.380 BETA=-1.425
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1350: real time      1.1367


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3497: real time      0.3498

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3994141E-05  (-0.1412281E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.26765E-04    rms(broyden)= 0.25968E-04
  rms(prec ) = 0.74451E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150182
  -Hartree energ DENC   =       -25.72670748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764477
  PAW double counting   =        17.68389245      -17.72380167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788328
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166696 eV

  energy without entropy =       -6.63166696  energy(sigma->0) =       -6.63166696


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1043
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3258: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1642441E-05  (-0.3838419E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.20929E-04    rms(broyden)= 0.20880E-04
  rms(prec ) = 0.64830E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1486
  1.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150182
  -Hartree energ DENC   =       -25.72666386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763694
  PAW double counting   =        17.68380769      -17.72371676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71792086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166860 eV

  energy without entropy =       -6.63166860  energy(sigma->0) =       -6.63166860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2975646E-05  (-0.2126196E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.10372E-04    rms(broyden)= 0.10366E-04
  rms(prec ) = 0.44398E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9549
  0.9625  2.9473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150182
  -Hartree energ DENC   =       -25.72677023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765096
  PAW double counting   =        17.68394934      -17.72385897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167158 eV

  energy without entropy =       -6.63167158  energy(sigma->0) =       -6.63167158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0997: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3347: real time      0.3348

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3409150E-05  (-0.7104759E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.14548E-04    rms(broyden)= 0.14547E-04
  rms(prec ) = 0.22598E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0906
  5.6065  1.0152  2.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150182
  -Hartree energ DENC   =       -25.72687901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766491
  PAW double counting   =        17.68405732      -17.72396750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167499 eV

  energy without entropy =       -6.63167499  energy(sigma->0) =       -6.63167499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9116286E-06  (-0.3280181E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79150182
  -Hartree energ DENC   =       -25.72673487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764191
  PAW double counting   =        17.68383798      -17.72374726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167590 eV

  energy without entropy =       -6.63167590  energy(sigma->0) =       -6.63167590


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3961     alpha+bet : -0.0552

 val. band max:       -9.8589309540   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706057360   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6883252180
 Fermi energy:        -9.7836418849

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1706      0.00000
      3       0.0137      0.00000
      4       0.9107      0.00000
      5       0.9130      0.00000
      6       1.3420      0.00000
      7       1.3716      0.00000
      8       1.3997      0.00000
      9       1.8098      0.00000
     10       2.2553      0.00000
     11       2.2638      0.00000
     12       2.6794      0.00000
     13       2.6886      0.00000
     14       2.7208      0.00000
     15       2.8419      0.00000
     16       2.8660      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.005  -0.012
  0.001   0.002  -0.342   0.001  -0.002
  0.002   0.005   0.001  -0.341  -0.004
 -0.006  -0.012  -0.002  -0.004  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.040  -0.101   0.259
 -0.390   0.057   0.006   0.015  -0.038
 -0.040   0.006   0.001   0.002  -0.004
 -0.101   0.015   0.002   0.004  -0.010
  0.259  -0.038  -0.004  -0.010   0.025


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0884: real time      0.0884
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0993: real time      0.0993
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.71965    -2.39439    -0.53376    -2.20234     0.85946    -5.60035
  Hartree     9.88551     7.78198     8.05928    -0.32167     0.12554    -0.81797
  E(xc)      -5.52936    -5.71986    -5.69475    -0.02994     0.01168    -0.07613
  Local     -26.20076   -14.63131   -16.15651     1.79363    -0.69996     4.56102
  n-local    -5.40126    -4.84159    -4.91540     0.08796    -0.03429     0.22365
  augment     0.21258     0.24374     0.23958     0.00489    -0.00190     0.01243
  Kinetic    13.44375    19.48391    18.68764     0.94911    -0.37035     2.41354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.86013    -0.06776    -0.30417     0.28165    -0.10983     0.71619
  in kB      -2.98026    -0.10857    -0.48733     0.45125    -0.17597     1.14746
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =     -1.12 kB
  Total+kin.    -2.955      -0.108      -0.300       0.448      -0.186       1.216

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+02 -.262E+01 -.667E+01   -.183E+02 0.281E+01 0.715E+01   0.358E+01 -.550E+00 -.140E+01   -.952E-05 0.144E-05 0.388E-06
   -.171E+02 0.262E+01 0.667E+01   0.183E+02 -.281E+01 -.715E+01   -.358E+01 0.550E+00 0.140E+01   0.952E-05 -.144E-05 -.388E-06
 -----------------------------------------------------------------------------------------------
   0.747E-11 -.129E-11 -.319E-11   0.000E+00 0.000E+00 0.000E+00   0.393E-11 -.564E-11 0.384E-11   -.711E-11 0.120E-11 0.307E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.60806      5.06014      5.15294         2.343317     -0.359580     -0.914243
      5.39194      4.93986      4.84706        -2.343317      0.359580      0.914243
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167590 eV

  energy  without entropy=       -6.63167590  energy(sigma->0) =       -6.63167590
 d Force = 0.3672997E-05[-0.954E-03, 0.961E-03]  d Energy = 0.4530998E-05-0.858E-06
 d Force = 0.1631732E-04[ 0.751E-02,-0.747E-02]  d Ewald  = 0.1632498E-04-0.766E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1386


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631676  see above
  kinetic energy EKIN   =         0.073607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  854.16 K)
  nose potential ES     =        -0.103836
  nose kinetic   EPS    =         0.031867
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630038 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.336 BETA=-1.379
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      2.1378: real time      2.1399


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0698
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3474: real time      0.3475

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5129228E-05  (-0.3280748E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373273 magnetization 

 Broyden mixing:
  rms(total) = 0.25793E-04    rms(broyden)= 0.24496E-04
  rms(prec ) = 0.72816E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148358
  -Hartree energ DENC   =       -25.72675561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765547
  PAW double counting   =        17.68269523      -17.72260476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783019
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166986 eV

  energy without entropy =       -6.63166986  energy(sigma->0) =       -6.63166986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2435765E-05  (-0.3897514E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.17701E-04    rms(broyden)= 0.17610E-04
  rms(prec ) = 0.60930E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9150
  0.9150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148358
  -Hartree energ DENC   =       -25.72684777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766680
  PAW double counting   =        17.68287104      -17.72278105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167229 eV

  energy without entropy =       -6.63167229  energy(sigma->0) =       -6.63167229


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3331985E-05  (-0.2247493E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.12041E-04    rms(broyden)= 0.12034E-04
  rms(prec ) = 0.44790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6321
  0.9933  4.2709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148358
  -Hartree energ DENC   =       -25.72680187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765696
  PAW double counting   =        17.68286296      -17.72277275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167563 eV

  energy without entropy =       -6.63167563  energy(sigma->0) =       -6.63167563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4634746E-05  (-0.1541729E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.71575E-05    rms(broyden)= 0.71569E-05
  rms(prec ) = 0.14968E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5683
  4.7725  1.0788  1.8537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148358
  -Hartree energ DENC   =       -25.72670610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763827
  PAW double counting   =        17.68285364      -17.72276298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71787310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168026 eV

  energy without entropy =       -6.63168026  energy(sigma->0) =       -6.63168026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1311: real time      0.1312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6995084E-06  (-0.1342855E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148358
  -Hartree energ DENC   =       -25.72681084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765420
  PAW double counting   =        17.68291500      -17.72282494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778439
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168096 eV

  energy without entropy =       -6.63168096  energy(sigma->0) =       -6.63168096


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3981     alpha+bet : -0.0552

 val. band max:       -9.8588921966   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716595611   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6872326355
 Fermi energy:        -9.7835916884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1717      0.00000
      3       0.0124      0.00000
      4       0.9115      0.00000
      5       0.9188      0.00000
      6       1.3384      0.00000
      7       1.3688      0.00000
      8       1.3973      0.00000
      9       1.7948      0.00000
     10       2.2587      0.00000
     11       2.2622      0.00000
     12       2.6701      0.00000
     13       2.6881      0.00000
     14       2.7335      0.00000
     15       2.8298      0.00000
     16       2.8680      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
 -2.340  -4.032   0.001   0.002  -0.006
 -4.032  -6.861   0.002   0.005  -0.011
  0.001   0.002  -0.342   0.001  -0.002
  0.002   0.005   0.001  -0.341  -0.005
 -0.006  -0.011  -0.002  -0.005  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.039  -0.110   0.255
 -0.390   0.057   0.006   0.016  -0.038
 -0.039   0.006   0.001   0.002  -0.004
 -0.110   0.016   0.002   0.005  -0.011
  0.255  -0.038  -0.004  -0.011   0.025


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1359
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0876: real time      0.0877
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.0989: real time      0.0989
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      11.33905    -2.40309    -0.14447    -2.14520     0.92038    -5.99495
  Hartree     9.82877     7.78068     8.11730    -0.31332     0.13444    -0.87560
  E(xc)      -5.53451    -5.72000    -5.68951    -0.02916     0.01251    -0.08149
  Local     -25.88875   -14.62416   -16.47560     1.74710    -0.74958     4.88239
  n-local    -5.38616    -4.84123    -4.93082     0.08567    -0.03673     0.23940
  augment     0.21345     0.24376     0.23873     0.00476    -0.00204     0.01330
  Kinetic    13.60662    19.48761    18.52102     0.92448    -0.39661     2.58361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.81178    -0.06669    -0.35363     0.27433    -0.11763     0.76665
  in kB      -2.90280    -0.10685    -0.56657     0.43952    -0.18846     1.22831
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.11 kB
  Total+kin.    -2.867      -0.106      -0.343       0.434      -0.202       1.318

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+02 -.259E+01 -.724E+01   -.181E+02 0.278E+01 0.776E+01   0.354E+01 -.543E+00 -.152E+01   0.132E-04 -.183E-05 -.314E-05
   -.169E+02 0.259E+01 0.724E+01   0.181E+02 -.278E+01 -.776E+01   -.354E+01 0.543E+00 0.152E+01   -.132E-04 0.183E-05 0.314E-05
 -----------------------------------------------------------------------------------------------
   -.449E-11 0.486E-12 0.140E-11   0.000E+00 0.000E+00 0.000E+00   -.166E-11 0.112E-11 -.241E-11   0.421E-11 -.680E-13 -.670E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61326      5.05937      5.16592         2.312226     -0.354968     -0.991747
      5.38674      4.94063      4.83408        -2.312226      0.354968      0.991747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168096 eV

  energy  without entropy=       -6.63168096  energy(sigma->0) =       -6.63168096
 d Force = 0.5067383E-05[-0.117E-02, 0.118E-02]  d Energy = 0.5061148E-05 0.623E-08
 d Force = 0.1822749E-04[ 0.918E-02,-0.915E-02]  d Ewald  = 0.1823800E-04-0.105E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1383: real time      0.1383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631681  see above
  kinetic energy EKIN   =         0.088401
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1025.84 K)
  nose potential ES     =        -0.108587
  nose kinetic   EPS    =         0.021691
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630175 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.276 BETA=-1.317
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      2.1413: real time      2.1434


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0687
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3515: real time      0.3517

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2611613E-05  (-0.3600032E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.36967E-04    rms(broyden)= 0.35204E-04
  rms(prec ) = 0.50577E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146391
  -Hartree energ DENC   =       -25.72699702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768549
  PAW double counting   =        17.68194072      -17.72185195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71761045
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168287 eV

  energy without entropy =       -6.63168287  energy(sigma->0) =       -6.63168287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1070227E-05  (-0.1014147E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.20534E-04    rms(broyden)= 0.20392E-04
  rms(prec ) = 0.33436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7357
  1.7357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146391
  -Hartree energ DENC   =       -25.72686179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766418
  PAW double counting   =        17.68176185      -17.72167213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772640
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168394 eV

  energy without entropy =       -6.63168394  energy(sigma->0) =       -6.63168394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1469350E-05  (-0.1472245E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.76103E-05    rms(broyden)= 0.75916E-05
  rms(prec ) = 0.18246E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8763
  1.1000  2.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146391
  -Hartree energ DENC   =       -25.72678306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765147
  PAW double counting   =        17.68165517      -17.72156489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168541 eV

  energy without entropy =       -6.63168541  energy(sigma->0) =       -6.63168541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3329: real time      0.3331

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1139566E-05  (-0.1603134E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.43023E-05    rms(broyden)= 0.43002E-05
  rms(prec ) = 0.90616E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6585
  1.0296  4.4132  2.5327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146391
  -Hartree energ DENC   =       -25.72674490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764506
  PAW double counting   =        17.68161734      -17.72152685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782755
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168655 eV

  energy without entropy =       -6.63168655  energy(sigma->0) =       -6.63168655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0516
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0322: real time      0.0322
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1322: real time      0.1323

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5238528E-06  (-0.1125855E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146391
  -Hartree energ DENC   =       -25.72677542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764936
  PAW double counting   =        17.68168904      -17.72159886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168708 eV

  energy without entropy =       -6.63168708  energy(sigma->0) =       -6.63168708


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3975     alpha+bet : -0.0552

 val. band max:       -9.8589007680   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715841055   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6873166625
 Fermi energy:        -9.7835938606

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1716      0.00000
      3       0.0122      0.00000
      4       0.9113      0.00000
      5       0.9185      0.00000
      6       1.3416      0.00000
      7       1.3681      0.00000
      8       1.3989      0.00000
      9       1.7919      0.00000
     10       2.2625      0.00000
     11       2.2664      0.00000
     12       2.6694      0.00000
     13       2.6857      0.00000
     14       2.7320      0.00000
     15       2.8377      0.00000
     16       2.8690      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
 -2.340  -4.032   0.001   0.003  -0.006
 -4.032  -6.861   0.002   0.005  -0.011
  0.001   0.002  -0.342   0.001  -0.002
  0.003   0.005   0.001  -0.340  -0.005
 -0.006  -0.011  -0.002  -0.005  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.039  -0.119   0.251
 -0.390   0.057   0.006   0.017  -0.037
 -0.039   0.006   0.001   0.002  -0.004
 -0.119   0.017   0.002   0.005  -0.011
  0.251  -0.037  -0.004  -0.011   0.024


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1369
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0141: real time      0.0141
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0125: real time      0.0125
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.89711    -2.41323     0.30758    -2.07877     0.98211    -6.39423
  Hartree     9.76291     7.77917     8.18467    -0.30362     0.14346    -0.93392
  E(xc)      -5.54047    -5.72013    -5.68341    -0.02826     0.01335    -0.08692
  Local     -25.52650   -14.61586   -16.84615     1.69299    -0.79986     5.20756
  n-local    -5.36863    -4.84083    -4.94874     0.08302    -0.03920     0.25534
  augment     0.21446     0.24379     0.23778     0.00461    -0.00218     0.01418
  Kinetic    13.79575    19.49196    18.32757     0.89585    -0.42321     2.75567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.75562    -0.06537    -0.41095     0.26582    -0.12553     0.81769
  in kB      -2.81281    -0.10474    -0.65841     0.42590    -0.20113     1.31009
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.09 kB
  Total+kin.    -2.763      -0.104      -0.402       0.418      -0.218       1.423

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+02 -.255E+01 -.784E+01   -.178E+02 0.273E+01 0.841E+01   0.348E+01 -.534E+00 -.164E+01   0.365E-05 -.512E-06 -.196E-05
   -.166E+02 0.255E+01 0.784E+01   0.178E+02 -.273E+01 -.841E+01   -.348E+01 0.534E+00 0.164E+01   -.365E-05 0.512E-06 0.196E-05
 -----------------------------------------------------------------------------------------------
   -.585E-11 0.819E-12 0.245E-11   0.000E+00 0.000E+00 0.000E+00   -.160E-11 -.143E-13 0.360E-11   0.550E-11 -.528E-12 -.236E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61938      5.05846      5.17981         2.275592     -0.349525     -1.074840
      5.38062      4.94154      4.82019        -2.275592      0.349525      1.074840
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168708 eV

  energy  without entropy=       -6.63168708  energy(sigma->0) =       -6.63168708
 d Force = 0.5813790E-05[-0.138E-02, 0.139E-02]  d Energy = 0.6115101E-05-0.301E-06
 d Force = 0.1965609E-04[ 0.108E-01,-0.108E-01]  d Ewald  = 0.1966954E-04-0.135E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1400: real time      0.1400


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631687  see above
  kinetic energy EKIN   =         0.102008
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1183.75 K)
  nose potential ES     =        -0.112305
  nose kinetic   EPS    =         0.011611
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630374 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.203 BETA=-1.241
    WAVPRE:  cpu time      0.0868: real time      0.0868
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      2.1510: real time      2.1531


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0698
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3526: real time      0.3529

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4214751E-05  (-0.4263948E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373273 magnetization 

 Broyden mixing:
  rms(total) = 0.28083E-04    rms(broyden)= 0.24808E-04
  rms(prec ) = 0.34135E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144363
  -Hartree energ DENC   =       -25.72656143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761790
  PAW double counting   =        17.68040607      -17.72031463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71796873
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169077 eV

  energy without entropy =       -6.63169077  energy(sigma->0) =       -6.63169077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3370029E-06  (-0.5357226E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373273 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144363
  -Hartree energ DENC   =       -25.72668206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763603
  PAW double counting   =        17.68052949      -17.72043882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169110 eV

  energy without entropy =       -6.63169110  energy(sigma->0) =       -6.63169110


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3990     alpha+bet : -0.0552

 val. band max:       -9.8589329014   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1730305546   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6859023468
 Fermi energy:        -9.7836959438

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1730      0.00000
      3       0.0142      0.00000
      4       0.9089      0.00000
      5       0.9122      0.00000
      6       1.3429      0.00000
      7       1.3661      0.00000
      8       1.3951      0.00000
      9       1.8122      0.00000
     10       2.2440      0.00000
     11       2.2591      0.00000
     12       2.6788      0.00000
     13       2.6903      0.00000
     14       2.7162      0.00000
     15       2.8405      0.00000
     16       2.8572      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
 -2.340  -4.032   0.001   0.003  -0.005
 -4.032  -6.861   0.002   0.006  -0.011
  0.001   0.002  -0.342   0.001  -0.002
  0.003   0.006   0.001  -0.340  -0.005
 -0.005  -0.011  -0.002  -0.005  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.038  -0.128   0.247
 -0.390   0.057   0.006   0.019  -0.036
 -0.038   0.006   0.001   0.002  -0.004
 -0.128   0.019   0.002   0.006  -0.012
  0.247  -0.036  -0.004  -0.012   0.023


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1371
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      10.39759    -2.42472     0.81857    -2.00357     1.04226    -6.78260
  Hartree     9.68849     7.77747     8.26083    -0.29264     0.15224    -0.99064
  E(xc)      -5.54719    -5.72027    -5.67650    -0.02724     0.01417    -0.09219
  Local     -25.11707   -14.60644   -17.26501     1.63176    -0.84885     5.52385
  n-local    -5.34883    -4.84038    -4.96900     0.08001    -0.04160     0.27085
  augment     0.21559     0.24382     0.23666     0.00445    -0.00231     0.01505
  Kinetic    14.00952    19.49692    18.10895     0.86345    -0.44913     2.92301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69215    -0.06385    -0.47574     0.25621    -0.13322     0.86733
  in kB      -2.71112    -0.10231    -0.76222     0.41050    -0.21345     1.38962
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.08 kB
  Total+kin.    -2.645      -0.101      -0.482       0.401      -0.234       1.525

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+02 -.250E+01 -.848E+01   -.175E+02 0.269E+01 0.909E+01   0.342E+01 -.525E+00 -.178E+01   -.211E-04 0.287E-05 0.519E-05
   -.163E+02 0.250E+01 0.848E+01   0.175E+02 -.269E+01 -.909E+01   -.342E+01 0.525E+00 0.178E+01   0.211E-04 -.287E-05 -.519E-05
 -----------------------------------------------------------------------------------------------
   -.151E-11 0.107E-11 0.386E-11   0.000E+00 0.000E+00 0.000E+00   0.725E-11 -.326E-12 0.892E-11   0.373E-11 0.147E-11 -.727E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62641      5.05740      5.19433         2.233510     -0.343238     -1.161649
      5.37359      4.94260      4.80567        -2.233510      0.343238      1.161649
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169110 eV

  energy  without entropy=       -6.63169110  energy(sigma->0) =       -6.63169110
 d Force = 0.5202603E-05[-0.156E-02, 0.157E-02]  d Energy = 0.4027901E-05 0.117E-05
 d Force = 0.2026609E-04[ 0.122E-01,-0.122E-01]  d Ewald  = 0.2028185E-04-0.158E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631691  see above
  kinetic energy EKIN   =         0.112146
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1301.40 K)
  nose potential ES     =        -0.114769
  nose kinetic   EPS    =         0.003748
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630566 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.119 BETA=-1.153
    WAVPRE:  cpu time      0.0832: real time      0.0839
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1450: real time      1.1476


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1913173E-05  (-0.5194696E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.46060E-04    rms(broyden)= 0.42979E-04
  rms(prec ) = 0.57120E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142381
  -Hartree energ DENC   =       -25.72674422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764725
  PAW double counting   =        17.67993270      -17.71984260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779605
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169268 eV

  energy without entropy =       -6.63169268  energy(sigma->0) =       -6.63169268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6591245E-06  (-0.5761649E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142381
  -Hartree energ DENC   =       -25.72678386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765302
  PAW double counting   =        17.67995612      -17.71986622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776265
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169334 eV

  energy without entropy =       -6.63169334  energy(sigma->0) =       -6.63169334


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4038     alpha+bet : -0.0552

 val. band max:       -9.8588813272   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772729566   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6816083706
 Fermi energy:        -9.7836784560

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0149      0.00000
      4       0.9049      0.00000
      5       0.9101      0.00000
      6       1.3384      0.00000
      7       1.3609      0.00000
      8       1.3883      0.00000
      9       1.8170      0.00000
     10       2.2259      0.00000
     11       2.2528      0.00000
     12       2.6774      0.00000
     13       2.6895      0.00000
     14       2.7117      0.00000
     15       2.8334      0.00000
     16       2.8515      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
 -2.340  -4.032   0.001   0.003  -0.005
 -4.032  -6.861   0.002   0.006  -0.011
  0.001   0.002  -0.342   0.001  -0.001
  0.003   0.006   0.001  -0.339  -0.006
 -0.005  -0.011  -0.001  -0.006  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.037  -0.138   0.241
 -0.390   0.057   0.005   0.020  -0.035
 -0.037   0.005   0.001   0.002  -0.003
 -0.138   0.020   0.002   0.007  -0.013
  0.241  -0.035  -0.003  -0.013   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0964: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.85110    -2.43731     1.37763    -1.92121     1.09825    -7.14325
  Hartree     9.60703     7.77559     8.34413    -0.28061     0.16042    -1.04330
  E(xc)      -5.55458    -5.72046    -5.66898    -0.02612     0.01493    -0.09709
  Local     -24.66909   -14.59611   -17.72325     1.56468    -0.89445     5.81755
  n-local    -5.32715    -4.83987    -4.99114     0.07672    -0.04384     0.28524
  augment     0.21677     0.24383     0.23538     0.00426    -0.00243     0.01584
  Kinetic    14.24333    19.50226    17.86970     0.82795    -0.47325     3.07841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.62283    -0.06233    -0.54679     0.24567    -0.14039     0.91340
  in kB      -2.60006    -0.09987    -0.87605     0.39361    -0.22492     1.46342
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -2.518      -0.098      -0.588       0.381      -0.248       1.617

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+02 -.245E+01 -.912E+01   -.171E+02 0.263E+01 0.978E+01   0.334E+01 -.514E+00 -.191E+01   0.466E-05 -.147E-05 -.126E-04
   -.159E+02 0.245E+01 0.912E+01   0.171E+02 -.263E+01 -.978E+01   -.334E+01 0.514E+00 0.191E+01   -.466E-05 0.147E-05 0.126E-04
 -----------------------------------------------------------------------------------------------
   -.742E-11 -.653E-12 0.607E-11   0.000E+00 0.000E+00 0.000E+00   -.592E-12 -.843E-11 -.362E-11   0.178E-11 0.350E-12 -.640E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63427      5.05623      5.20906         2.186488     -0.336181     -1.249709
      5.36573      4.94377      4.79094        -2.186488      0.336181      1.249709
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169334 eV

  energy  without entropy=       -6.63169334  energy(sigma->0) =       -6.63169334
 d Force = 0.4403645E-05[-0.167E-02, 0.168E-02]  d Energy = 0.2235295E-05 0.217E-05
 d Force = 0.1980049E-04[ 0.131E-01,-0.131E-01]  d Ewald  = 0.1981714E-04-0.166E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1366: real time      0.1367


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.116735
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1354.65 K)
  nose potential ES     =        -0.115813
  nose kinetic   EPS    =         0.000107
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630664 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.031 BETA=-1.062
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1330: real time      1.1347


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4652884E-05  (-0.5920192E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.26405E-04    rms(broyden)= 0.20349E-04
  rms(prec ) = 0.33036E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140559
  -Hartree energ DENC   =       -25.72681537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765976
  PAW double counting   =        17.67986404      -17.71977424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772355
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169733 eV

  energy without entropy =       -6.63169733  energy(sigma->0) =       -6.63169733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2757446E-06  (-0.3039215E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140559
  -Hartree energ DENC   =       -25.72680268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765725
  PAW double counting   =        17.67990547      -17.71981563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773404
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169761 eV

  energy without entropy =       -6.63169761  energy(sigma->0) =       -6.63169761


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4032     alpha+bet : -0.0552

 val. band max:       -9.8588670199   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1766217507   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6822452692
 Fermi energy:        -9.7836410639

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1766      0.00000
      3       0.0129      0.00000
      4       0.9092      0.00000
      5       0.9125      0.00000
      6       1.3411      0.00000
      7       1.3590      0.00000
      8       1.3886      0.00000
      9       1.8122      0.00000
     10       2.2250      0.00000
     11       2.2551      0.00000
     12       2.6762      0.00000
     13       2.6886      0.00000
     14       2.7165      0.00000
     15       2.8314      0.00000
     16       2.8554      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
 -2.340  -4.032   0.001   0.003  -0.005
 -4.032  -6.861   0.002   0.007  -0.011
  0.001   0.002  -0.342   0.001  -0.001
  0.003   0.007   0.001  -0.339  -0.006
 -0.005  -0.011  -0.001  -0.006  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.036  -0.148   0.236
 -0.390   0.057   0.005   0.022  -0.035
 -0.036   0.005   0.000   0.002  -0.003
 -0.148   0.022   0.002   0.008  -0.013
  0.236  -0.035  -0.003  -0.013   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1359
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0974: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       9.27465    -2.45063     1.96739    -1.83422     1.14778    -7.46134
  Hartree     9.52111     7.77360     8.43203    -0.26791     0.16765    -1.08977
  E(xc)      -5.56237    -5.72064    -5.66102    -0.02493     0.01560    -0.10142
  Local     -24.19654   -14.58519   -18.20667     1.49383    -0.93479     6.07661
  n-local    -5.30428    -4.83934    -5.01451     0.07324    -0.04583     0.29794
  augment     0.21801     0.24386     0.23408     0.00406    -0.00254     0.01655
  Kinetic    14.49003    19.50794    17.61728     0.79045    -0.49461     3.21552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.54965    -0.06065    -0.62168     0.23453    -0.14673     0.95409
  in kB      -2.48281    -0.09718    -0.99604     0.37576    -0.23509     1.52863
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =     -1.07 kB
  Total+kin.    -2.387      -0.095      -0.717       0.361      -0.260       1.692

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+02 -.240E+01 -.975E+01   -.167E+02 0.257E+01 0.105E+02   0.327E+01 -.502E+00 -.204E+01   0.609E-05 -.170E-05 -.107E-04
   -.156E+02 0.240E+01 0.975E+01   0.167E+02 -.257E+01 -.105E+02   -.327E+01 0.502E+00 0.204E+01   -.609E-05 0.170E-05 0.107E-04
 -----------------------------------------------------------------------------------------------
   0.122E-10 0.399E-11 -.797E-11   0.000E+00 0.000E+00 0.000E+00   0.577E-14 0.247E-11 -.178E-11   -.446E-11 -.439E-11 0.374E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64274      5.05495      5.22355         2.135787     -0.328536     -1.336272
      5.35726      4.94505      4.77645        -2.135787      0.328536      1.336272
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169761 eV

  energy  without entropy=       -6.63169761  energy(sigma->0) =       -6.63169761
 d Force = 0.4240976E-05[-0.169E-02, 0.170E-02]  d Energy = 0.4269504E-05-0.285E-07
 d Force = 0.1820268E-04[ 0.133E-01,-0.132E-01]  d Ewald  = 0.1821835E-04-0.157E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1385: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631698  see above
  kinetic energy EKIN   =         0.114729
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1331.36 K)
  nose potential ES     =        -0.115360
  nose kinetic   EPS    =         0.001710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630619 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.974
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1410: real time      1.1426


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3499

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5330377E-05  (-0.6302968E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.28600E-04    rms(broyden)= 0.23505E-04
  rms(prec ) = 0.28414E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138991
  -Hartree energ DENC   =       -25.72669730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764154
  PAW double counting   =        17.68075738      -17.72066701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170266 eV

  energy without entropy =       -6.63170266  energy(sigma->0) =       -6.63170266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2304125E-06  (-0.5502180E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138991
  -Hartree energ DENC   =       -25.72675474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764990
  PAW double counting   =        17.68077540      -17.72068534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776445
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170289 eV

  energy without entropy =       -6.63170289  energy(sigma->0) =       -6.63170289


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4000     alpha+bet : -0.0552

 val. band max:       -9.8588822263   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733843643   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6854978620
 Fermi energy:        -9.7836457659

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1734      0.00000
      3       0.0096      0.00000
      4       0.9110      0.00000
      5       0.9294      0.00000
      6       1.3480      0.00000
      7       1.3607      0.00000
      8       1.3875      0.00000
      9       1.7846      0.00000
     10       2.2526      0.00000
     11       2.2578      0.00000
     12       2.6579      0.00000
     13       2.6875      0.00000
     14       2.7462      0.00000
     15       2.8348      0.00000
     16       2.8571      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
 -2.340  -4.032   0.001   0.003  -0.005
 -4.032  -6.861   0.002   0.007  -0.010
  0.001   0.002  -0.342   0.001  -0.001
  0.003   0.007   0.001  -0.338  -0.006
 -0.005  -0.010  -0.001  -0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.035  -0.157   0.230
 -0.390   0.057   0.005   0.023  -0.034
 -0.035   0.005   0.000   0.002  -0.003
 -0.157   0.023   0.002   0.009  -0.014
  0.230  -0.034  -0.003  -0.014   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0966: real time      0.0966
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.68901    -2.46419     2.56657    -1.74576     1.18929    -7.72690
  Hartree     9.43383     7.77158     8.52134    -0.25499     0.17372    -1.12857
  E(xc)      -5.57027    -5.72081    -5.65292    -0.02373     0.01616    -0.10503
  Local     -23.71649   -14.57408   -18.69784     1.42179    -0.96860     6.29290
  n-local    -5.28106    -4.83880    -5.03827     0.06971    -0.04749     0.30854
  augment     0.21928     0.24389     0.23280     0.00387    -0.00263     0.01714
  Kinetic    14.74070    19.51376    17.36085     0.75233    -0.51250     3.33001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.47526    -0.05891    -0.69771     0.22322    -0.15205     0.98810
  in kB      -2.36363    -0.09438    -1.11786     0.35763    -0.24362     1.58311
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =     -1.07 kB
  Total+kin.    -2.260      -0.092      -0.864       0.342      -0.268       1.745

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+02 -.234E+01 -.104E+02   -.163E+02 0.251E+01 0.111E+02   0.319E+01 -.490E+00 -.217E+01   -.361E-05 0.280E-06 0.256E-05
   -.152E+02 0.234E+01 0.104E+02   0.163E+02 -.251E+01 -.111E+02   -.319E+01 0.490E+00 0.217E+01   0.361E-05 -.280E-06 -.256E-05
 -----------------------------------------------------------------------------------------------
   -.531E-11 -.300E-11 0.464E-11   0.000E+00 0.000E+00 0.000E+00   -.151E-11 -.403E-11 -.887E-12   0.352E-11 0.622E-11 0.704E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65156      5.05363      5.23736         2.083122     -0.320617     -1.418854
      5.34844      4.94637      4.76264        -2.083122      0.320617      1.418854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170289 eV

  energy  without entropy=       -6.63170289  energy(sigma->0) =       -6.63170289
 d Force = 0.5146644E-05[-0.161E-02, 0.162E-02]  d Energy = 0.5285044E-05-0.138E-06
 d Force = 0.1567174E-04[ 0.127E-01,-0.126E-01]  d Ewald  = 0.1568482E-04-0.131E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.106593
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1236.96 K)
  nose potential ES     =        -0.113445
  nose kinetic   EPS    =         0.008101
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630453 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.865 BETA=-0.895
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1461: real time      1.1478


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3497: real time      0.3498

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2748304E-05  (-0.6086820E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Broyden mixing:
  rms(total) = 0.52711E-04    rms(broyden)= 0.50602E-04
  rms(prec ) = 0.62029E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137730
  -Hartree energ DENC   =       -25.72679955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765819
  PAW double counting   =        17.68194425      -17.72185464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170541 eV

  energy without entropy =       -6.63170541  energy(sigma->0) =       -6.63170541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5662650E-06  (-0.4562832E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137730
  -Hartree energ DENC   =       -25.72660519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762879
  PAW double counting   =        17.68166373      -17.72157316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170598 eV

  energy without entropy =       -6.63170598  energy(sigma->0) =       -6.63170598


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4022     alpha+bet : -0.0552

 val. band max:       -9.8589419388   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751507426   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6837911962
 Fermi energy:        -9.7837016929

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1752      0.00000
      3       0.0087      0.00000
      4       0.9102      0.00000
      5       0.9340      0.00000
      6       1.3475      0.00000
      7       1.3585      0.00000
      8       1.3860      0.00000
      9       1.7632      0.00000
     10       2.2515      0.00000
     11       2.2646      0.00000
     12       2.6487      0.00000
     13       2.6845      0.00000
     14       2.7533      0.00000
     15       2.8361      0.00000
     16       2.8577      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
 -2.340  -4.032   0.001   0.004  -0.005
 -4.032  -6.861   0.002   0.007  -0.010
  0.001   0.002  -0.342   0.001  -0.001
  0.004   0.007   0.001  -0.338  -0.006
 -0.005  -0.010  -0.001  -0.006  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.035  -0.165   0.224
 -0.390   0.057   0.005   0.024  -0.033
 -0.035   0.005   0.000   0.002  -0.003
 -0.165   0.024   0.002   0.010  -0.014
  0.224  -0.033  -0.003  -0.014   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1340
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       8.11499    -2.47750     3.15389    -1.65897     1.22222    -7.93644
  Hartree     9.34829     7.76961     8.60889    -0.24231     0.17853    -1.15917
  E(xc)      -5.57798    -5.72097    -5.64498    -0.02255     0.01661    -0.10787
  Local     -23.24598   -14.56317   -19.17928     1.35111    -0.99542     6.46356
  n-local    -5.25830    -4.83828    -5.06156     0.06624    -0.04880     0.31691
  augment     0.22053     0.24391     0.23152     0.00368    -0.00271     0.01761
  Kinetic    14.98636    19.51948    17.10953     0.71492    -0.52670     3.42031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.40234    -0.05718    -0.77225     0.21212    -0.15628     1.01490
  in kB      -2.24680    -0.09161    -1.23727     0.33985    -0.25038     1.62605
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.08 kB
  Total+kin.    -2.142      -0.089      -1.020       0.324      -0.273       1.777

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+02 -.228E+01 -.109E+02   -.159E+02 0.245E+01 0.117E+02   0.310E+01 -.478E+00 -.229E+01   -.274E-04 0.458E-05 0.302E-04
   -.148E+02 0.228E+01 0.109E+02   0.159E+02 -.245E+01 -.117E+02   -.310E+01 0.478E+00 0.229E+01   0.274E-04 -.458E-05 -.302E-04
 -----------------------------------------------------------------------------------------------
   -.310E-11 -.516E-12 -.269E-10   0.000E+00 0.000E+00 0.000E+00   -.101E-10 -.154E-11 -.870E-11   0.579E-11 -.129E-11 0.212E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66043      5.05229      5.25017         2.030157     -0.312659     -1.495458
      5.33957      4.94771      4.74983        -2.030157      0.312659      1.495458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170598 eV

  energy  without entropy=       -6.63170598  energy(sigma->0) =       -6.63170598
 d Force = 0.5156565E-05[-0.146E-02, 0.147E-02]  d Energy = 0.3084157E-05 0.207E-05
 d Force = 0.1260157E-04[ 0.114E-01,-0.114E-01]  d Ewald  = 0.1261129E-04-0.973E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631706  see above
  kinetic energy EKIN   =         0.094090
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1091.86 K)
  nose potential ES     =        -0.110199
  nose kinetic   EPS    =         0.017571
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630245 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.799 BETA=-0.829
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1346: real time      1.1363


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1451301E-05  (-0.5283573E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373276 magnetization 

 Broyden mixing:
  rms(total) = 0.59077E-04    rms(broyden)= 0.57845E-04
  rms(prec ) = 0.72108E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136786
  -Hartree energ DENC   =       -25.72648627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761257
  PAW double counting   =        17.68294628      -17.72285532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71797841
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170686 eV

  energy without entropy =       -6.63170686  energy(sigma->0) =       -6.63170686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7376617E-06  (-0.2566412E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136786
  -Hartree energ DENC   =       -25.72667575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764075
  PAW double counting   =        17.68323708      -17.72314700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781695
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170760 eV

  energy without entropy =       -6.63170760  energy(sigma->0) =       -6.63170760


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4062     alpha+bet : -0.0552

 val. band max:       -9.8589084768   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1789335867   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6799748901
 Fermi energy:        -9.7836797700

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1789      0.00000
      3       0.0092      0.00000
      4       0.9087      0.00000
      5       0.9306      0.00000
      6       1.3381      0.00000
      7       1.3544      0.00000
      8       1.3859      0.00000
      9       1.7614      0.00000
     10       2.2476      0.00000
     11       2.2599      0.00000
     12       2.6505      0.00000
     13       2.6828      0.00000
     14       2.7475      0.00000
     15       2.8234      0.00000
     16       2.8558      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
 -2.340  -4.032   0.001   0.004  -0.005
 -4.032  -6.861   0.002   0.008  -0.010
  0.001   0.002  -0.342   0.001  -0.001
  0.004   0.008   0.001  -0.338  -0.006
 -0.005  -0.010  -0.001  -0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.034  -0.173   0.218
 -0.390   0.057   0.005   0.025  -0.032
 -0.034   0.005   0.000   0.002  -0.003
 -0.173   0.025   0.002   0.011  -0.014
  0.218  -0.032  -0.003  -0.014   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0968: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.56997    -2.49017     3.71156    -1.57650     1.24693    -8.09249
  Hartree     9.26706     7.76773     8.69200    -0.23027     0.18213    -1.18196
  E(xc)      -5.58535    -5.72116    -5.63747    -0.02143     0.01695    -0.11000
  Local     -22.79922   -14.55279   -19.63640     1.28395    -1.01554     6.59065
  n-local    -5.23669    -4.83778    -5.08367     0.06295    -0.04979     0.32314
  augment     0.22174     0.24394     0.23027     0.00350    -0.00277     0.01796
  Kinetic    15.21961    19.52492    16.87090     0.67939    -0.53734     3.48756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.33313    -0.05557    -0.84307     0.20158    -0.15944     1.03485
  in kB      -2.13590    -0.08903    -1.35075     0.32297    -0.25545     1.65802
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =     -1.10 kB
  Total+kin.    -2.037      -0.087      -1.173       0.308      -0.275       1.791

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+02 -.222E+01 -.114E+02   -.155E+02 0.239E+01 0.122E+02   0.303E+01 -.466E+00 -.239E+01   -.107E-04 0.258E-05 0.260E-04
   -.144E+02 0.222E+01 0.114E+02   0.155E+02 -.239E+01 -.122E+02   -.303E+01 0.466E+00 0.239E+01   0.107E-04 -.258E-05 -.260E-04
 -----------------------------------------------------------------------------------------------
   -.168E-10 0.454E-11 -.529E-12   0.000E+00 0.000E+00 0.000E+00   0.746E-12 0.963E-11 -.697E-11   0.843E-11 0.171E-11 -.569E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66907      5.05099      5.26174         1.978577     -0.304856     -1.564769
      5.33093      4.94901      4.73826        -1.978577      0.304856      1.564769
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170760 eV

  energy  without entropy=       -6.63170760  energy(sigma->0) =       -6.63170760
 d Force = 0.3889346E-05[-0.125E-02, 0.126E-02]  d Energy = 0.1622697E-05 0.227E-05
 d Force = 0.9436927E-05[ 0.985E-02,-0.983E-02]  d Ewald  = 0.9443410E-05-0.648E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631708  see above
  kinetic energy EKIN   =         0.079516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  922.74 K)
  nose potential ES     =        -0.105829
  nose kinetic   EPS    =         0.027944
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630076 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.745 BETA=-0.776
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1329: real time      1.1347


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3442

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3158173E-05  (-0.4018300E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.20133E-04    rms(broyden)= 0.17696E-04
  rms(prec ) = 0.30003E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136131
  -Hartree energ DENC   =       -25.72694961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768198
  PAW double counting   =        17.68489982      -17.72481125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71757869
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171002 eV

  energy without entropy =       -6.63171002  energy(sigma->0) =       -6.63171002


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3728029E-06  (-0.1458130E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136131
  -Hartree energ DENC   =       -25.72685632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766767
  PAW double counting   =        17.68478202      -17.72469283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71765867
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171039 eV

  energy without entropy =       -6.63171039  energy(sigma->0) =       -6.63171039


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4052     alpha+bet : -0.0552

 val. band max:       -9.8588293325   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780353066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6807940259
 Fermi energy:        -9.7835886782

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1780      0.00000
      3       0.0123      0.00000
      4       0.9090      0.00000
      5       0.9172      0.00000
      6       1.3348      0.00000
      7       1.3569      0.00000
      8       1.3904      0.00000
      9       1.7866      0.00000
     10       2.2462      0.00000
     11       2.2536      0.00000
     12       2.6693      0.00000
     13       2.6835      0.00000
     14       2.7259      0.00000
     15       2.8195      0.00000
     16       2.8579      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
 -2.340  -4.032   0.001   0.004  -0.005
 -4.032  -6.861   0.001   0.008  -0.010
  0.001   0.001  -0.342   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.006
 -0.005  -0.010  -0.001  -0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.033  -0.180   0.213
 -0.390   0.057   0.005   0.026  -0.031
 -0.033   0.005   0.000   0.002  -0.003
 -0.180   0.026   0.002   0.012  -0.014
  0.213  -0.031  -0.003  -0.014   0.017


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       7.06586    -2.50189     4.22739    -1.50016     1.26442    -8.20175
  Hartree     9.19190     7.76595     8.76885    -0.21912     0.18469    -1.19791
  E(xc)      -5.59220    -5.72134    -5.63052    -0.02039     0.01719    -0.11149
  Local     -22.38594   -14.54316   -20.05920     1.22177    -1.02978     6.67961
  n-local    -5.21667    -4.83730    -5.10411     0.05990    -0.05049     0.32750
  augment     0.22288     0.24396     0.22910     0.00333    -0.00281     0.01819
  Kinetic    15.43530    19.52984    16.65005     0.64648    -0.54488     3.53461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.26913    -0.05420    -0.90870     0.19182    -0.16167     1.04875
  in kB      -2.03337    -0.08684    -1.45590     0.30733    -0.25902     1.68028
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.11 kB
  Total+kin.    -1.944      -0.085      -1.316       0.294      -0.276       1.792

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+02 -.217E+01 -.119E+02   -.151E+02 0.233E+01 0.127E+02   0.295E+01 -.455E+00 -.249E+01   0.312E-04 -.394E-05 -.152E-04
   -.141E+02 0.217E+01 0.119E+02   0.151E+02 -.233E+01 -.127E+02   -.295E+01 0.455E+00 0.249E+01   -.312E-04 0.394E-05 0.152E-04
 -----------------------------------------------------------------------------------------------
   0.217E-10 -.551E-11 0.422E-11   0.000E+00 0.000E+00 0.000E+00   0.129E-11 0.465E-11 0.515E-11   -.214E-10 0.413E-11 -.658E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67726      5.04975      5.27201         1.929497     -0.297446     -1.626165
      5.32274      4.95025      4.72799        -1.929497      0.297446      1.626165
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171039 eV

  energy  without entropy=       -6.63171039  energy(sigma->0) =       -6.63171039
 d Force = 0.2501923E-05[-0.104E-02, 0.104E-02]  d Energy = 0.2793314E-05-0.291E-06
 d Force = 0.6535528E-05[ 0.815E-02,-0.814E-02]  d Ewald  = 0.6549370E-05-0.138E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.064925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  753.42 K)
  nose potential ES     =        -0.100572
  nose kinetic   EPS    =         0.037371
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629986 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.706 BETA=-0.737
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.1314: real time      1.1329


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3562: real time      0.3564

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1348304E-05  (-0.2947983E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.11460E-04    rms(broyden)= 0.89779E-05
  rms(prec ) = 0.19412E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135720
  -Hartree energ DENC   =       -25.72667466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764017
  PAW double counting   =        17.68564336      -17.72555274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781113
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171137 eV

  energy without entropy =       -6.63171137  energy(sigma->0) =       -6.63171137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4504802E-06  (-0.4604431E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135720
  -Hartree energ DENC   =       -25.72666217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763786
  PAW double counting   =        17.68562844      -17.72553801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782157
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171182 eV

  energy without entropy =       -6.63171182  energy(sigma->0) =       -6.63171182


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4024     alpha+bet : -0.0552

 val. band max:       -9.8589107864   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750395267   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6838712597
 Fermi energy:        -9.7836467794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1750      0.00000
      3       0.0151      0.00000
      4       0.9042      0.00000
      5       0.9112      0.00000
      6       1.3356      0.00000
      7       1.3687      0.00000
      8       1.3888      0.00000
      9       1.8225      0.00000
     10       2.2229      0.00000
     11       2.2563      0.00000
     12       2.6766      0.00000
     13       2.6982      0.00000
     14       2.7051      0.00000
     15       2.8272      0.00000
     16       2.8618      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
 -2.340  -4.032   0.001   0.004  -0.005
 -4.032  -6.861   0.001   0.008  -0.009
  0.001   0.001  -0.342   0.001  -0.001
  0.004   0.008   0.001  -0.337  -0.006
 -0.005  -0.009  -0.001  -0.006  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.032  -0.186   0.208
 -0.390   0.057   0.005   0.027  -0.031
 -0.032   0.005   0.000   0.002  -0.003
 -0.186   0.027   0.002   0.013  -0.015
  0.208  -0.031  -0.003  -0.015   0.016


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1454: real time      0.1455
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0974: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.60893    -2.51254     4.69496    -1.43092     1.27599    -8.27282
  Hartree     9.12382     7.76439     8.83857    -0.20901     0.18638    -1.20829
  E(xc)      -5.59834    -5.72145    -5.62417    -0.01945     0.01734    -0.11246
  Local     -22.01142   -14.53446   -20.44251     1.16539    -1.03921     6.73750
  n-local    -5.19857    -4.83689    -5.12266     0.05714    -0.05095     0.33033
  augment     0.22391     0.24398     0.22807     0.00318    -0.00283     0.01835
  Kinetic    15.63091    19.53447    16.45001     0.61664    -0.54987     3.56525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21101    -0.05275    -0.96799     0.18297    -0.16315     1.05786
  in kB      -1.94026    -0.08451    -1.55089     0.29315    -0.26139     1.69488
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.13 kB
  Total+kin.    -1.863      -0.083      -1.444       0.282      -0.275       1.786

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+02 -.212E+01 -.123E+02   -.147E+02 0.227E+01 0.131E+02   0.288E+01 -.444E+00 -.257E+01   -.192E-04 0.308E-05 0.114E-04
   -.137E+02 0.212E+01 0.123E+02   0.147E+02 -.227E+01 -.131E+02   -.288E+01 0.444E+00 0.257E+01   0.192E-04 -.308E-05 -.114E-04
 -----------------------------------------------------------------------------------------------
   -.946E-11 0.147E-13 -.779E-11   0.000E+00 0.000E+00 0.000E+00   -.151E-11 -.167E-11 -.436E-11   0.135E-10 0.153E-11 0.134E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68488      5.04860      5.28100         1.883960     -0.290587     -1.679899
      5.31512      4.95140      4.71900        -1.883960      0.290587      1.679899
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171182 eV

  energy  without entropy=       -6.63171182  energy(sigma->0) =       -6.63171182
 d Force = 0.1425240E-05[-0.836E-03, 0.839E-03]  d Energy = 0.1425982E-05-0.741E-09
 d Force = 0.4102737E-05[ 0.655E-02,-0.654E-02]  d Ewald  = 0.4104882E-05-0.214E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1406: real time      0.1406


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631712  see above
  kinetic energy EKIN   =         0.051691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  599.84 K)
  nose potential ES     =        -0.094670
  nose kinetic   EPS    =         0.044723
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629968 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.710
    WAVPRE:  cpu time      0.0864: real time      0.0865
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1618: real time      1.1636


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0697
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3506: real time      0.3507

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1093915E-05  (-0.2409960E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373280 magnetization 

 Broyden mixing:
  rms(total) = 0.31865E-04    rms(broyden)= 0.31457E-04
  rms(prec ) = 0.48638E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135501
  -Hartree energ DENC   =       -25.72663397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763479
  PAW double counting   =        17.68633788      -17.72624746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171028 eV

  energy without entropy =       -6.63171028  energy(sigma->0) =       -6.63171028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7897115E-06  (-0.2740202E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135501
  -Hartree energ DENC   =       -25.72682660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766322
  PAW double counting   =        17.68657308      -17.72648365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171107 eV

  energy without entropy =       -6.63171107  energy(sigma->0) =       -6.63171107


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4060     alpha+bet : -0.0552

 val. band max:       -9.8588392738   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1786072770   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802319967
 Fermi energy:        -9.7836302770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1786      0.00000
      3       0.0152      0.00000
      4       0.9025      0.00000
      5       0.9096      0.00000
      6       1.3405      0.00000
      7       1.3556      0.00000
      8       1.3856      0.00000
      9       1.8204      0.00000
     10       2.2128      0.00000
     11       2.2512      0.00000
     12       2.6747      0.00000
     13       2.6967      0.00000
     14       2.7018      0.00000
     15       2.8309      0.00000
     16       2.8525      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
 -2.340  -4.032   0.001   0.004  -0.005
 -4.032  -6.861   0.001   0.009  -0.009
  0.001   0.001  -0.342   0.001  -0.001
  0.004   0.009   0.001  -0.336  -0.006
 -0.005  -0.009  -0.001  -0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031  -0.191   0.203
 -0.390   0.057   0.005   0.028  -0.030
 -0.031   0.005   0.000   0.002  -0.002
 -0.191   0.028   0.002   0.014  -0.015
  0.203  -0.030  -0.002  -0.015   0.016


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1447: real time      0.1447
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0971: real time      0.0971
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       6.20069    -2.52205     5.11272    -1.36903     1.28298    -8.31441
  Hartree     9.06298     7.76296     8.90081    -0.19997     0.18740    -1.21437
  E(xc)      -5.60387    -5.72161    -5.61857    -0.01861     0.01744    -0.11302
  Local     -21.67678   -14.52664   -20.78492     1.11498    -1.04491     6.77137
  n-local    -5.18237    -4.83650    -5.13922     0.05467    -0.05123     0.33199
  augment     0.22481     0.24399     0.22716     0.00304    -0.00285     0.01844
  Kinetic    15.80556    19.53851    16.27123     0.58997    -0.55288     3.58316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15923    -0.05159    -1.02106     0.17505    -0.16404     1.06317
  in kB      -1.85729    -0.08266    -1.63592     0.28045    -0.26282     1.70338
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.14 kB
  Total+kin.    -1.793      -0.081      -1.555       0.271      -0.274       1.775

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 -.207E+01 -.126E+02   -.144E+02 0.222E+01 0.135E+02   0.282E+01 -.435E+00 -.264E+01   0.842E-05 -.200E-05 -.232E-04
   -.134E+02 0.207E+01 0.126E+02   0.144E+02 -.222E+01 -.135E+02   -.282E+01 0.435E+00 0.264E+01   -.842E-05 0.200E-05 0.232E-04
 -----------------------------------------------------------------------------------------------
   -.449E-10 0.484E-11 0.155E-10   0.000E+00 0.000E+00 0.000E+00   -.133E-10 0.599E-11 0.249E-11   0.386E-10 -.380E-11 -.144E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69184      5.04755      5.28879         1.842278     -0.284296     -1.726456
      5.30816      4.95245      4.71121        -1.842278      0.284296      1.726456
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171107 eV

  energy  without entropy=       -6.63171107  energy(sigma->0) =       -6.63171107
 d Force = 0.7528970E-06[-0.659E-03, 0.660E-03]  d Energy =-0.7546832E-06 0.151E-05
 d Force = 0.2200360E-05[ 0.516E-02,-0.516E-02]  d Ewald  = 0.2191601E-05 0.876E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1408: real time      0.1409


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631711  see above
  kinetic energy EKIN   =         0.040467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  469.60 K)
  nose potential ES     =        -0.088339
  nose kinetic   EPS    =         0.049587
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629996 eV

  maximum distance moved by ions :      0.93E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.662 BETA=-0.692
    WAVPRE:  cpu time      0.0894: real time      0.0894
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.1595: real time      1.1613


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3568: real time      0.3569

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7728026E-07  (-0.1978353E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.34049E-04    rms(broyden)= 0.33855E-04
  rms(prec ) = 0.53884E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135422
  -Hartree energ DENC   =       -25.72699851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768932
  PAW double counting   =        17.68703804      -17.72694967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71753017
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171035 eV

  energy without entropy =       -6.63171035  energy(sigma->0) =       -6.63171035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6598714E-06  (-0.1790142E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135422
  -Hartree energ DENC   =       -25.72681577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766161
  PAW double counting   =        17.68674027      -17.72665093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768683
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171101 eV

  energy without entropy =       -6.63171101  energy(sigma->0) =       -6.63171101


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4077     alpha+bet : -0.0552

 val. band max:       -9.8588434139   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1804183294   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6784250845
 Fermi energy:        -9.7836218629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1804      0.00000
      3       0.0134      0.00000
      4       0.9075      0.00000
      5       0.9103      0.00000
      6       1.3366      0.00000
      7       1.3511      0.00000
      8       1.3866      0.00000
      9       1.8067      0.00000
     10       2.2192      0.00000
     11       2.2497      0.00000
     12       2.6747      0.00000
     13       2.6883      0.00000
     14       2.7110      0.00000
     15       2.8207      0.00000
     16       2.8547      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
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.861   0.001   0.009  -0.009
  0.001   0.001  -0.342   0.001  -0.001
  0.004   0.009   0.001  -0.336  -0.006
 -0.004  -0.009  -0.001  -0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.031  -0.195   0.199
 -0.390   0.057   0.005   0.029  -0.029
 -0.031   0.005   0.000   0.002  -0.002
 -0.195   0.029   0.002   0.014  -0.015
  0.199  -0.029  -0.002  -0.015   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1423: real time      0.1423
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0863: real time      0.0864
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0985: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.83939    -2.53049     5.48245    -1.31422     1.28658    -8.33424
  Hartree     9.00912     7.76170     8.95590    -0.19196     0.18792    -1.21726
  E(xc)      -5.60874    -5.72172    -5.61358    -0.01787     0.01749    -0.11329
  Local     -21.38061   -14.51973   -21.08798     1.07034    -1.04783     6.78750
  n-local    -5.16803    -4.83616    -5.15388     0.05248    -0.05137     0.33278
  augment     0.22560     0.24401     0.22636     0.00291    -0.00285     0.01849
  Kinetic    15.96014    19.54208    16.11299     0.56635    -0.55443     3.59171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11338    -0.05057    -1.06800     0.16804    -0.16450     1.06569
  in kB      -1.78384    -0.08102    -1.71112     0.26923    -0.26356     1.70742
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.    -1.731      -0.080      -1.651       0.261      -0.272       1.764

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+02 -.203E+01 -.129E+02   -.141E+02 0.218E+01 0.138E+02   0.276E+01 -.426E+00 -.270E+01   0.835E-05 -.248E-05 -.243E-04
   -.132E+02 0.203E+01 0.129E+02   0.141E+02 -.218E+01 -.138E+02   -.276E+01 0.426E+00 0.270E+01   -.835E-05 0.248E-05 0.243E-04
 -----------------------------------------------------------------------------------------------
   -.331E-10 0.114E-10 0.299E-10   0.000E+00 0.000E+00 0.000E+00   -.843E-11 0.610E-11 0.852E-11   0.177E-10 -.201E-10 -.217E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69813      5.04660      5.29552         1.804578     -0.278590     -1.766606
      5.30187      4.95340      4.70448        -1.804578      0.278590      1.766606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171101 eV

  energy  without entropy=       -6.63171101  energy(sigma->0) =       -6.63171101
 d Force = 0.3057915E-06[-0.512E-03, 0.513E-03]  d Energy =-0.5255983E-07 0.358E-06
 d Force = 0.7937697E-06[ 0.401E-02,-0.401E-02]  d Ewald  = 0.7942293E-06-0.460E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1425: real time      0.1425


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631711  see above
  kinetic energy EKIN   =         0.031377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.11 K)
  nose potential ES     =        -0.081765
  nose kinetic   EPS    =         0.052053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630047 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.683
    WAVPRE:  cpu time      0.0927: real time      0.0927
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.1728: real time      1.1744


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0688
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3502: real time      0.3503

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1339456E-05  (-0.1549044E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373272 magnetization 

 Broyden mixing:
  rms(total) = 0.11343E-04    rms(broyden)= 0.11065E-04
  rms(prec ) = 0.30585E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135441
  -Hartree energ DENC   =       -25.72665121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763707
  PAW double counting   =        17.68649234      -17.72640204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782869
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171169 eV

  energy without entropy =       -6.63171169  energy(sigma->0) =       -6.63171169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1300: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3697014E-06  (-0.6224603E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135441
  -Hartree energ DENC   =       -25.72669761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764383
  PAW double counting   =        17.68660857      -17.72651857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171206 eV

  energy without entropy =       -6.63171206  energy(sigma->0) =       -6.63171206


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4057     alpha+bet : -0.0552

 val. band max:       -9.8588945563   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785959732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802985831
 Fermi energy:        -9.7836520484

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0103      0.00000
      4       0.9088      0.00000
      5       0.9245      0.00000
      6       1.3349      0.00000
      7       1.3558      0.00000
      8       1.3882      0.00000
      9       1.7818      0.00000
     10       2.2416      0.00000
     11       2.2522      0.00000
     12       2.6628      0.00000
     13       2.6835      0.00000
     14       2.7356      0.00000
     15       2.8187      0.00000
     16       2.8581      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
 -2.340  -4.032   0.001   0.004  -0.004
 -4.032  -6.861   0.001   0.009  -0.009
  0.001   0.001  -0.342   0.001  -0.001
  0.004   0.009   0.001  -0.336  -0.006
 -0.004  -0.009  -0.001  -0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030  -0.199   0.196
 -0.390   0.057   0.004   0.029  -0.029
 -0.030   0.004   0.000   0.002  -0.002
 -0.199   0.029   0.002   0.015  -0.015
  0.196  -0.029  -0.002  -0.015   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1421: real time      0.1422
    FORLOC:  cpu time      0.0117: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.52134    -2.53792     5.80793    -1.26595     1.28773    -8.33860
  Hartree     8.96173     7.76060     9.00443    -0.18491     0.18809    -1.21791
  E(xc)      -5.61302    -5.72180    -5.60916    -0.01721     0.01750    -0.11335
  Local     -21.11991   -14.51364   -21.35481     1.03103    -1.04877     6.79108
  n-local    -5.15543    -4.83588    -5.16680     0.05055    -0.05142     0.33296
  augment     0.22628     0.24402     0.22567     0.00281    -0.00286     0.01849
  Kinetic    16.09632    19.54532    15.97372     0.54555    -0.55494     3.59362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.07295    -0.04954    -1.10928     0.16187    -0.16465     1.06630
  in kB      -1.71906    -0.07937    -1.77726     0.25934    -0.26381     1.70840
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -1.677      -0.078      -1.733       0.253      -0.270       1.752

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+02 -.200E+01 -.131E+02   -.139E+02 0.214E+01 0.141E+02   0.271E+01 -.418E+00 -.275E+01   -.169E-04 0.156E-05 0.818E-05
   -.129E+02 0.200E+01 0.131E+02   0.139E+02 -.214E+01 -.141E+02   -.271E+01 0.418E+00 0.275E+01   0.169E-04 -.156E-05 -.818E-05
 -----------------------------------------------------------------------------------------------
   0.327E-10 0.774E-11 -.236E-10   0.000E+00 0.000E+00 0.000E+00   0.194E-11 -.309E-11 0.595E-11   -.248E-10 -.410E-11 0.141E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70378      5.04574      5.30131         1.770813     -0.273481     -1.801283
      5.29622      4.95426      4.69869        -1.770813      0.273481      1.801283
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171206 eV

  energy  without entropy=       -6.63171206  energy(sigma->0) =       -6.63171206
 d Force = 0.1162400E-06[-0.396E-03, 0.396E-03]  d Energy = 0.1049286E-05-0.933E-06
 d Force =-0.1978986E-06[ 0.310E-02,-0.310E-02]  d Ewald  =-0.1977499E-06-0.149E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631712  see above
  kinetic energy EKIN   =         0.024236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.25 K)
  nose potential ES     =        -0.075098
  nose kinetic   EPS    =         0.052470
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630103 eV

  maximum distance moved by ions :      0.72E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.651 BETA=-0.679
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1472: real time      1.1487


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3467: real time      0.3468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9876698E-06  (-0.1445385E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.14856E-04    rms(broyden)= 0.14761E-04
  rms(prec ) = 0.23281E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135527
  -Hartree energ DENC   =       -25.72683880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766632
  PAW double counting   =        17.68691026      -17.72682130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171268 eV

  energy without entropy =       -6.63171268  energy(sigma->0) =       -6.63171268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0477: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3069814E-06  (-0.1797222E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135527
  -Hartree energ DENC   =       -25.72679801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765958
  PAW double counting   =        17.68676199      -17.72667270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770556
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171299 eV

  energy without entropy =       -6.63171299  energy(sigma->0) =       -6.63171299


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4026     alpha+bet : -0.0552

 val. band max:       -9.8588527778   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757632742   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6830895036
 Fermi energy:        -9.7836204018

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1758      0.00000
      3       0.0091      0.00000
      4       0.9098      0.00000
      5       0.9309      0.00000
      6       1.3461      0.00000
      7       1.3585      0.00000
      8       1.3874      0.00000
      9       1.7646      0.00000
     10       2.2537      0.00000
     11       2.2630      0.00000
     12       2.6520      0.00000
     13       2.6813      0.00000
     14       2.7488      0.00000
     15       2.8371      0.00000
     16       2.8565      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.009  -0.009
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.009   0.001  -0.336  -0.006
 -0.004  -0.009  -0.001  -0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.030  -0.202   0.192
 -0.390   0.057   0.004   0.030  -0.028
 -0.030   0.004   0.000   0.002  -0.002
 -0.202   0.030   0.002   0.015  -0.015
  0.192  -0.028  -0.002  -0.015   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1423: real time      0.1423
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0871: real time      0.0872
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0979: real time      0.0979
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       5.24193    -2.54445     6.09387    -1.22353     1.28721    -8.33232
  Hartree     8.92006     7.75962     9.04705    -0.17871     0.18801    -1.21699
  E(xc)      -5.61682    -5.72191    -5.60531    -0.01663     0.01750    -0.11327
  Local     -20.89084   -14.50828   -21.58921     0.99648    -1.04834     6.78596
  n-local    -5.14434    -4.83561    -5.17813     0.04886    -0.05140     0.33271
  augment     0.22688     0.24404     0.22505     0.00271    -0.00285     0.01848
  Kinetic    16.21590    19.54808    15.85127     0.52726    -0.55471     3.59092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03748    -0.04877    -1.14567     0.15644    -0.16458     1.06549
  in kB      -1.66223    -0.07814    -1.83556     0.25064    -0.26369     1.70710
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -1.628      -0.077      -1.802       0.246      -0.269       1.741

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.127E+02 -.196E+01 -.134E+02   -.136E+02 0.210E+01 0.143E+02   0.266E+01 -.411E+00 -.280E+01   0.108E-04 -.133E-05 -.961E-05
   -.127E+02 0.196E+01 0.134E+02   0.136E+02 -.210E+01 -.143E+02   -.266E+01 0.411E+00 0.280E+01   -.108E-04 0.133E-05 0.961E-05
 -----------------------------------------------------------------------------------------------
   -.739E-10 0.841E-12 0.508E-10   0.000E+00 0.000E+00 0.000E+00   -.687E-11 -.102E-11 0.668E-11   0.589E-10 0.421E-11 -.350E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70884      5.04498      5.30631         1.740579     -0.268907     -1.831190
      5.29116      4.95502      4.69369        -1.740579      0.268907      1.831190
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171299 eV

  energy  without entropy=       -6.63171299  energy(sigma->0) =       -6.63171299
 d Force =-0.4007647E-07[-0.306E-03, 0.306E-03]  d Energy = 0.9249498E-06-0.965E-06
 d Force =-0.8667822E-06[ 0.239E-02,-0.239E-02]  d Ewald  =-0.8569279E-06-0.985E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1405: real time      0.1405


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631713  see above
  kinetic energy EKIN   =         0.018737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.43 K)
  nose potential ES     =        -0.068456
  nose kinetic   EPS    =         0.051277
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630155 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.680
    WAVPRE:  cpu time      0.0904: real time      0.0904
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1557: real time      1.1573


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3463

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1664746E-05  (-0.1055599E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.13110E-04    rms(broyden)= 0.13066E-04
  rms(prec ) = 0.34156E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135657
  -Hartree energ DENC   =       -25.72661630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763319
  PAW double counting   =        17.68591166      -17.72582095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171102 eV

  energy without entropy =       -6.63171102  energy(sigma->0) =       -6.63171102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4431357E-06  (-0.2909655E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135657
  -Hartree energ DENC   =       -25.72665312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763831
  PAW double counting   =        17.68604221      -17.72595184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783002
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171146 eV

  energy without entropy =       -6.63171146  energy(sigma->0) =       -6.63171146


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4072     alpha+bet : -0.0552

 val. band max:       -9.8589150083   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1801193821   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6787956262
 Fermi energy:        -9.7837063637

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1801      0.00000
      3       0.0107      0.00000
      4       0.9083      0.00000
      5       0.9225      0.00000
      6       1.3365      0.00000
      7       1.3515      0.00000
      8       1.3866      0.00000
      9       1.7796      0.00000
     10       2.2429      0.00000
     11       2.2503      0.00000
     12       2.6630      0.00000
     13       2.6817      0.00000
     14       2.7333      0.00000
     15       2.8194      0.00000
     16       2.8524      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.009  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.009   0.001  -0.336  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.029  -0.205   0.189
 -0.390   0.057   0.004   0.030  -0.028
 -0.029   0.004   0.000   0.002  -0.002
 -0.205   0.030   0.002   0.016  -0.015
  0.189  -0.028  -0.002  -0.015   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1355
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0835: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.99637    -2.55019     6.34518    -1.18623     1.28554    -8.31900
  Hartree     8.88348     7.75878     9.08452    -0.17327     0.18777    -1.21504
  E(xc)      -5.62010    -5.72196    -5.60190    -0.01612     0.01747    -0.11308
  Local     -20.68958   -14.50358   -21.79523     0.96611    -1.04699     6.77512
  n-local    -5.13462    -4.83539    -5.18811     0.04737    -0.05133     0.33218
  augment     0.22741     0.24405     0.22450     0.00263    -0.00285     0.01845
  Kinetic    16.32104    19.55059    15.74377     0.51119    -0.55399     3.58517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00625    -0.04796    -1.17752     0.15168    -0.16437     1.06380
  in kB      -1.61218    -0.07684    -1.88660     0.24301    -0.26336     1.70439
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -1.585      -0.076      -1.862       0.239      -0.267       1.730

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+02 -.193E+01 -.135E+02   -.134E+02 0.207E+01 0.145E+02   0.262E+01 -.405E+00 -.284E+01   -.119E-04 0.293E-05 0.289E-04
   -.125E+02 0.193E+01 0.135E+02   0.134E+02 -.207E+01 -.145E+02   -.262E+01 0.405E+00 0.284E+01   0.119E-04 -.293E-05 -.289E-04
 -----------------------------------------------------------------------------------------------
   0.665E-10 -.641E-11 -.568E-10   0.000E+00 0.000E+00 0.000E+00   0.654E-11 -.314E-11 -.332E-11   -.614E-10 -.697E-11 0.335E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71336      5.04429      5.31064         1.713624     -0.264822     -1.857118
      5.28664      4.95571      4.68936        -1.713624      0.264822      1.857118
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171146 eV

  energy  without entropy=       -6.63171146  energy(sigma->0) =       -6.63171146
 d Force =-0.1239362E-06[-0.237E-03, 0.237E-03]  d Energy =-0.1528591E-05 0.140E-05
 d Force =-0.1296974E-05[ 0.185E-02,-0.185E-02]  d Ewald  =-0.1297029E-05 0.552E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631711  see above
  kinetic energy EKIN   =         0.014549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  168.83 K)
  nose potential ES     =        -0.061930
  nose kinetic   EPS    =         0.048896
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630196 eV

  maximum distance moved by ions :      0.56E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.660 BETA=-0.684
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1304: real time      1.1320


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1500569E-05  (-0.5656080E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.39746E-04    rms(broyden)= 0.39735E-04
  rms(prec ) = 0.49737E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135812
  -Hartree energ DENC   =       -25.72719397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07771712
  PAW double counting   =        17.68691014      -17.72682389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71736648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171252 eV

  energy without entropy =       -6.63171252  energy(sigma->0) =       -6.63171252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2568538E-06  (-0.5136620E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135812
  -Hartree energ DENC   =       -25.72698970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768654
  PAW double counting   =        17.68641040      -17.72632249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71754208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171277 eV

  energy without entropy =       -6.63171277  energy(sigma->0) =       -6.63171277


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1652       2 -41.1652
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4025     alpha+bet : -0.0552

 val. band max:       -9.8587710393   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1751484276   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6836226116
 Fermi energy:        -9.7835241335

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8588      2.00000
      2      -0.1751      0.00000
      3       0.0137      0.00000
      4       0.9079      0.00000
      5       0.9114      0.00000
      6       1.3458      0.00000
      7       1.3585      0.00000
      8       1.3872      0.00000
      9       1.8200      0.00000
     10       2.2187      0.00000
     11       2.2571      0.00000
     12       2.6760      0.00000
     13       2.6943      0.00000
     14       2.7099      0.00000
     15       2.8329      0.00000
     16       2.8590      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.009  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.009   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.029  -0.208   0.187
 -0.390   0.057   0.004   0.030  -0.027
 -0.029   0.004   0.000   0.002  -0.002
 -0.208   0.030   0.002   0.016  -0.015
  0.187  -0.027  -0.002  -0.015   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0961: real time      0.0961
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.78004    -2.55526     6.56657    -1.15337     1.28315    -8.30117
  Hartree     8.85120     7.75798     9.11747    -0.16847     0.18742    -1.21243
  E(xc)      -5.62309    -5.72209    -5.59896    -0.01568     0.01744    -0.11285
  Local     -20.51220   -14.49940   -21.97664     0.93934    -1.04503     6.76056
  n-local    -5.12601    -4.83516    -5.19686     0.04606    -0.05124     0.33146
  augment     0.22788     0.24405     0.22401     0.00256    -0.00285     0.01841
  Kinetic    16.41349    19.55263    15.64893     0.49702    -0.55296     3.57746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.97893    -0.04750    -1.20575     0.14747    -0.16406     1.06144
  in kB      -1.56842    -0.07611    -1.93182     0.23627    -0.26286     1.70062
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.547      -0.076      -1.913       0.233      -0.266       1.721

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+02 -.191E+01 -.137E+02   -.132E+02 0.204E+01 0.147E+02   0.258E+01 -.399E+00 -.287E+01   0.529E-04 -.807E-05 -.550E-04
   -.123E+02 0.191E+01 0.137E+02   0.132E+02 -.204E+01 -.147E+02   -.258E+01 0.399E+00 0.287E+01   -.529E-04 0.807E-05 0.550E-04
 -----------------------------------------------------------------------------------------------
   -.265E-09 0.125E-10 0.226E-09   0.000E+00 0.000E+00 0.000E+00   -.232E-10 -.448E-11 0.735E-11   0.215E-09 0.361E-11 -.152E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71740      5.04368      5.31441         1.689423     -0.261152     -1.879618
      5.28260      4.95632      4.68559        -1.689423      0.261152      1.879618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171277 eV

  energy  without entropy=       -6.63171277  energy(sigma->0) =       -6.63171277
 d Force =-0.3268299E-06[-0.185E-03, 0.184E-03]  d Energy = 0.1314287E-05-0.164E-05
 d Force =-0.1557344E-05[ 0.144E-02,-0.144E-02]  d Ewald  =-0.1557420E-05 0.754E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1365


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631713  see above
  kinetic energy EKIN   =         0.011377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  132.03 K)
  nose potential ES     =        -0.055588
  nose kinetic   EPS    =         0.045692
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630232 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.670 BETA=-0.692
    WAVPRE:  cpu time      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1318: real time      1.1334


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0682
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3468

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1124572E-05  (-0.4619454E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373273 magnetization 

 Broyden mixing:
  rms(total) = 0.33199E-04    rms(broyden)= 0.33194E-04
  rms(prec ) = 0.44433E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135982
  -Hartree energ DENC   =       -25.72640091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07759876
  PAW double counting   =        17.68457678      -17.72448398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71804830
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171139 eV

  energy without entropy =       -6.63171139  energy(sigma->0) =       -6.63171139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0474: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1240: real time      0.1241

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3164473E-06  (-0.1290545E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373273 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79135982
  -Hartree energ DENC   =       -25.72657821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07762501
  PAW double counting   =        17.68501481      -17.72492348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789610
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171171 eV

  energy without entropy =       -6.63171171  energy(sigma->0) =       -6.63171171


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1655       2 -41.1655
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:       -9.8589480494   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755309576   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6834170918
 Fermi energy:        -9.7836923287

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1755      0.00000
      3       0.0138      0.00000
      4       0.9084      0.00000
      5       0.9111      0.00000
      6       1.3459      0.00000
      7       1.3568      0.00000
      8       1.3887      0.00000
      9       1.8151      0.00000
     10       2.2221      0.00000
     11       2.2556      0.00000
     12       2.6765      0.00000
     13       2.6921      0.00000
     14       2.7113      0.00000
     15       2.8322      0.00000
     16       2.8603      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.009  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.009   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.029  -0.210   0.184
 -0.390   0.057   0.004   0.031  -0.027
 -0.029   0.004   0.000   0.002  -0.002
 -0.210   0.031   0.002   0.017  -0.015
  0.184  -0.027  -0.002  -0.015   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0955: real time      0.0955
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.58877    -2.55974     6.76232    -1.12430     1.28030    -8.28063
  Hartree     8.82276     7.75737     9.14669    -0.16422     0.18700    -1.20944
  E(xc)      -5.62558    -5.72207    -5.59625    -0.01528     0.01740    -0.11256
  Local     -20.35550   -14.49576   -22.13717     0.91567    -1.04272     6.74388
  n-local    -5.11846    -4.83502    -5.20466     0.04490    -0.05112     0.33065
  augment     0.22830     0.24407     0.22357     0.00249    -0.00285     0.01837
  Kinetic    16.49547    19.55473    15.56533     0.48450    -0.55173     3.56863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95449    -0.04668    -1.23043     0.14376    -0.16372     1.05890
  in kB      -1.52926    -0.07479    -1.97137     0.23033    -0.26230     1.69654
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.512      -0.074      -1.957       0.228      -0.265       1.712

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.122E+02 -.188E+01 -.139E+02   -.130E+02 0.202E+01 0.149E+02   0.255E+01 -.394E+00 -.290E+01   -.413E-04 0.594E-05 0.374E-04
   -.122E+02 0.188E+01 0.139E+02   0.130E+02 -.202E+01 -.149E+02   -.255E+01 0.394E+00 0.290E+01   0.413E-04 -.594E-05 -.374E-04
 -----------------------------------------------------------------------------------------------
   0.298E-09 -.249E-10 -.290E-09   0.000E+00 0.000E+00 0.000E+00   0.891E-11 0.560E-11 -.536E-11   -.236E-09 0.847E-11 0.207E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72102      5.04313      5.31770         1.667886     -0.257883     -1.899421
      5.27898      4.95687      4.68230        -1.667886      0.257883      1.899421
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171171 eV

  energy  without entropy=       -6.63171171  energy(sigma->0) =       -6.63171171
 d Force =-0.5368131E-06[-0.145E-03, 0.144E-03]  d Energy =-0.1064979E-05 0.528E-06
 d Force =-0.1700700E-05[ 0.113E-02,-0.114E-02]  d Ewald  =-0.1700772E-05 0.718E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1350: real time      0.1350


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631712  see above
  kinetic energy EKIN   =         0.008979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  104.20 K)
  nose potential ES     =        -0.049485
  nose kinetic   EPS    =         0.041961
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630257 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.682 BETA=-0.701
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1257: real time      1.1274


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3426: real time      0.3427

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8534638E-06  (-0.4115613E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.13841E-04    rms(broyden)= 0.13826E-04
  rms(prec ) = 0.28718E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136159
  -Hartree energ DENC   =       -25.72687369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766886
  PAW double counting   =        17.68530339      -17.72521481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71764231
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171054 eV

  energy without entropy =       -6.63171054  energy(sigma->0) =       -6.63171054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0522
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1269: real time      0.1270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3009594E-06  (-0.1718199E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136159
  -Hartree energ DENC   =       -25.72680271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765833
  PAW double counting   =        17.68513392      -17.72504476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171084 eV

  energy without entropy =       -6.63171084  energy(sigma->0) =       -6.63171084


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.8588518122   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771740765   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6816777356
 Fermi energy:        -9.7835972052

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1772      0.00000
      3       0.0123      0.00000
      4       0.9091      0.00000
      5       0.9173      0.00000
      6       1.3371      0.00000
      7       1.3569      0.00000
      8       1.3914      0.00000
      9       1.7932      0.00000
     10       2.2408      0.00000
     11       2.2546      0.00000
     12       2.6719      0.00000
     13       2.6842      0.00000
     14       2.7249      0.00000
     15       2.8223      0.00000
     16       2.8602      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.009  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.009   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.028  -0.212   0.182
 -0.390   0.057   0.004   0.031  -0.027
 -0.028   0.004   0.000   0.002  -0.002
 -0.212   0.031   0.002   0.017  -0.015
  0.182  -0.027  -0.002  -0.015   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1511: real time      0.1511
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0855: real time      0.0855
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0975: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.41884    -2.56372     6.93623    -1.09847     1.27719    -8.25859
  Hartree     8.79740     7.75674     9.17258    -0.16045     0.18655    -1.20622
  E(xc)      -5.62792    -5.72217    -5.59395    -0.01493     0.01736    -0.11227
  Local     -20.21616   -14.49248   -22.27969     0.89463    -1.04018     6.72590
  n-local    -5.11170    -4.83484    -5.21154     0.04386    -0.05100     0.32977
  augment     0.22867     0.24407     0.22318     0.00244    -0.00284     0.01832
  Kinetic    16.56810    19.55632    15.49081     0.47337    -0.55039     3.55912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.93302    -0.04632    -1.25262     0.14045    -0.16331     1.05604
  in kB      -1.49486    -0.07422    -2.00692     0.22503    -0.26165     1.69196
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -1.481      -0.074      -1.996       0.223      -0.264       1.704

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.186E+01 -.140E+02   -.129E+02 0.199E+01 0.150E+02   0.252E+01 -.390E+00 -.293E+01   0.765E-05 -.197E-05 -.210E-04
   -.120E+02 0.186E+01 0.140E+02   0.129E+02 -.199E+01 -.150E+02   -.252E+01 0.390E+00 0.293E+01   -.765E-05 0.197E-05 0.210E-04
 -----------------------------------------------------------------------------------------------
   -.222E-09 0.396E-10 0.263E-09   0.000E+00 0.000E+00 0.000E+00   -.170E-10 -.140E-11 0.142E-10   0.164E-09 -.245E-10 -.195E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72427      5.04264      5.32059         1.648390     -0.254922     -1.916711
      5.27573      4.95736      4.67941        -1.648390      0.254922      1.916711
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171084 eV

  energy  without entropy=       -6.63171084  energy(sigma->0) =       -6.63171084
 d Force =-0.5533532E-06[-0.116E-03, 0.114E-03]  d Energy =-0.8689517E-06 0.316E-06
 d Force =-0.1765852E-05[ 0.898E-03,-0.901E-03]  d Ewald  =-0.1765919E-05 0.667E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1420: real time      0.1421


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631711  see above
  kinetic energy EKIN   =         0.007163
  kin. lattice  EKIN_LAT=         0.000000  (temperature   83.12 K)
  nose potential ES     =        -0.043658
  nose kinetic   EPS    =         0.037931
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630275 eV

  maximum distance moved by ions :      0.39E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0886: real time      0.0886
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1599: real time      1.1615


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0710: real time      0.0711
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1200: real time      0.1201
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3630: real time      0.3632

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5741204E-05  (-0.6862001E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373281 magnetization 

 Broyden mixing:
  rms(total) = 0.79107E-03    rms(broyden)= 0.78688E-03
  rms(prec ) = 0.92579E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136337
  -Hartree energ DENC   =       -25.72675142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765347
  PAW double counting   =        17.68500505      -17.72491524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774645
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170480 eV

  energy without entropy =       -6.63170480  energy(sigma->0) =       -6.63170480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1132
    MIXING:  cpu time      0.0983: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3390: real time      0.3391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3500860E-05  (-0.1712300E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.53948E-03    rms(broyden)= 0.53904E-03
  rms(prec ) = 0.63922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8425
  2.8425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136337
  -Hartree energ DENC   =       -25.72676450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765768
  PAW double counting   =        17.68462705      -17.72453760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170830 eV

  energy without entropy =       -6.63170830  energy(sigma->0) =       -6.63170830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0522
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0319: real time      0.0319
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1218
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3513: real time      0.3514

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1712474E-05  (-0.1431538E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.50817E-04    rms(broyden)= 0.50471E-04
  rms(prec ) = 0.80834E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8714
  1.0132  2.7296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136337
  -Hartree energ DENC   =       -25.72677879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765491
  PAW double counting   =        17.68458071      -17.72449104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171001 eV

  energy without entropy =       -6.63171001  energy(sigma->0) =       -6.63171001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1301: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3466268E-06  (-0.1249525E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136337
  -Hartree energ DENC   =       -25.72676845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765333
  PAW double counting   =        17.68459076      -17.72450105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63171036 eV

  energy without entropy =       -6.63171036  energy(sigma->0) =       -6.63171036


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.3954     alpha+bet : -0.0552

 val. band max:       -9.8588673722   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694203035   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6894470687
 Fermi energy:        -9.7835359454

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1694      0.00000
      3       0.0127      0.00000
      4       0.9116      0.00000
      5       0.9194      0.00000
      6       1.3363      0.00000
      7       1.3811      0.00000
      8       1.3976      0.00000
      9       1.8099      0.00000
     10       2.2467      0.00000
     11       2.2649      0.00000
     12       2.6809      0.00000
     13       2.6842      0.00000
     14       2.7277      0.00000
     15       2.8342      0.00000
     16       2.8732      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.028  -0.213   0.180
 -0.390   0.057   0.004   0.031  -0.026
 -0.028   0.004   0.000   0.002  -0.002
 -0.213   0.031   0.002   0.017  -0.014
  0.180  -0.026  -0.002  -0.014   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1416: real time      0.1419
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.26703    -2.56728     7.09161    -1.07539     1.27394    -8.23586
  Hartree     8.77474     7.75622     9.19579    -0.15707     0.18607    -1.20289
  E(xc)      -5.62996    -5.72221    -5.59185    -0.01462     0.01732    -0.11196
  Local     -20.09167   -14.48956   -22.40712     0.87583    -1.03753     6.70739
  n-local    -5.10569    -4.83470    -5.21770     0.04294    -0.05087     0.32886
  augment     0.22901     0.24408     0.22283     0.00239    -0.00284     0.01826
  Kinetic    16.63324    19.55787    15.42419     0.46340    -0.54899     3.54932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.91356    -0.04584    -1.27250     0.13748    -0.16289     1.05312
  in kB      -1.46368    -0.07344    -2.03877     0.22027    -0.26099     1.68729
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.452      -0.073      -2.030       0.219      -0.263       1.697

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+02 -.184E+01 -.141E+02   -.128E+02 0.197E+01 0.151E+02   0.249E+01 -.386E+00 -.295E+01   -.654E-05 0.120E-05 -.103E-04
   -.119E+02 0.184E+01 0.141E+02   0.128E+02 -.197E+01 -.151E+02   -.249E+01 0.386E+00 0.295E+01   0.654E-05 -.120E-05 0.103E-04
 -----------------------------------------------------------------------------------------------
   -.136E-10 0.311E-11 0.134E-10   0.000E+00 0.000E+00 0.000E+00   0.796E-12 -.719E-11 0.530E-11   0.105E-10 -.307E-11 -.887E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72721      5.04219      5.32316         1.630821     -0.252255     -1.932076
      5.27279      4.95781      4.67684        -1.630821      0.252255      1.932076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63171036 eV

  energy  without entropy=       -6.63171036  energy(sigma->0) =       -6.63171036
 d Force =-0.5639287E-06[-0.928E-04, 0.917E-04]  d Energy =-0.4822026E-06-0.817E-07
 d Force =-0.1780448E-05[ 0.720E-03,-0.723E-03]  d Ewald  =-0.1780502E-05 0.541E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1397: real time      0.1398


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631710  see above
  kinetic energy EKIN   =         0.005782
  kin. lattice  EKIN_LAT=         0.000000  (temperature   67.10 K)
  nose potential ES     =        -0.038138
  nose kinetic   EPS    =         0.033777
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630290 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0936: real time      0.0937
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0103: real time      0.0104
     LOOP+:  cpu time      1.8658: real time      1.8680


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0713: real time      0.0713
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3650: real time      0.3651

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5134581E-05  (-0.5576057E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.70495E-03    rms(broyden)= 0.70116E-03
  rms(prec ) = 0.82806E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136514
  -Hartree energ DENC   =       -25.72675619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765364
  PAW double counting   =        17.68462187      -17.72453208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774368
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170488 eV

  energy without entropy =       -6.63170488  energy(sigma->0) =       -6.63170488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3397

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1941812E-05  (-0.1508766E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.48728E-03    rms(broyden)= 0.48686E-03
  rms(prec ) = 0.58097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9128
  2.9128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136514
  -Hartree energ DENC   =       -25.72675173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765289
  PAW double counting   =        17.68464720      -17.72455712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774962
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170682 eV

  energy without entropy =       -6.63170682  energy(sigma->0) =       -6.63170682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1289: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5954125E-06  (-0.1097826E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136514
  -Hartree energ DENC   =       -25.72675452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765227
  PAW double counting   =        17.68418836      -17.72409860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774648
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170741 eV

  energy without entropy =       -6.63170741  energy(sigma->0) =       -6.63170741


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4002     alpha+bet : -0.0552

 val. band max:       -9.8588732377   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1742108953   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6846623424
 Fermi energy:        -9.7836383932

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1742      0.00000
      3       0.0127      0.00000
      4       0.9100      0.00000
      5       0.9195      0.00000
      6       1.3406      0.00000
      7       1.3656      0.00000
      8       1.3922      0.00000
      9       1.8035      0.00000
     10       2.2401      0.00000
     11       2.2557      0.00000
     12       2.6781      0.00000
     13       2.6834      0.00000
     14       2.7268      0.00000
     15       2.8365      0.00000
     16       2.8569      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.028  -0.215   0.178
 -0.390   0.057   0.004   0.032  -0.026
 -0.028   0.004   0.000   0.002  -0.002
 -0.215   0.032   0.002   0.017  -0.014
  0.178  -0.026  -0.002  -0.014   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1439: real time      0.1440
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.13056    -2.57048     7.23128    -1.05463     1.27064    -8.21296
  Hartree     8.75441     7.75575     9.21660    -0.15404     0.18559    -1.19955
  E(xc)      -5.63177    -5.72225    -5.58999    -0.01434     0.01727    -0.11165
  Local     -19.97984   -14.48695   -22.52158     0.85893    -1.03485     6.68875
  n-local    -5.10028    -4.83457    -5.22324     0.04211    -0.05074     0.32795
  augment     0.22932     0.24409     0.22251     0.00234    -0.00283     0.01821
  Kinetic    16.69160    19.55924    15.36448     0.45447    -0.54757     3.53946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89626    -0.04543    -1.29019     0.13484    -0.16248     1.05021
  in kB      -1.43597    -0.07278    -2.06711     0.21604    -0.26031     1.68262
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.426      -0.073      -2.060       0.215      -0.262       1.691

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.182E+01 -.142E+02   -.126E+02 0.195E+01 0.152E+02   0.247E+01 -.382E+00 -.298E+01   -.643E-05 0.182E-05 -.153E-05
   -.118E+02 0.182E+01 0.142E+02   0.126E+02 -.195E+01 -.152E+02   -.247E+01 0.382E+00 0.298E+01   0.643E-05 -.182E-05 0.153E-05
 -----------------------------------------------------------------------------------------------
   -.191E-11 0.526E-12 0.808E-11   0.000E+00 0.000E+00 0.000E+00   0.122E-11 0.108E-11 -.117E-10   0.246E-11 -.627E-11 -.754E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72988      5.04179      5.32545         1.614838     -0.249826     -1.945793
      5.27012      4.95821      4.67455        -1.614838      0.249826      1.945793
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170741 eV

  energy  without entropy=       -6.63170741  energy(sigma->0) =       -6.63170741
 d Force =-0.6470983E-06[-0.757E-04, 0.744E-04]  d Energy =-0.2943983E-05 0.230E-05
 d Force =-0.1763830E-05[ 0.585E-03,-0.588E-03]  d Ewald  =-0.1763875E-05 0.453E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.004727
  kin. lattice  EKIN_LAT=         0.000000  (temperature   54.86 K)
  nose potential ES     =        -0.032948
  nose kinetic   EPS    =         0.029630
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630298 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0005: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0874: real time      0.0874
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.5099: real time      1.5118


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1087
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3470

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4025824E-05  (-0.4594750E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.63798E-03    rms(broyden)= 0.63443E-03
  rms(prec ) = 0.76805E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136687
  -Hartree energ DENC   =       -25.72676349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765564
  PAW double counting   =        17.68421748      -17.72412772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773800
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170279 eV

  energy without entropy =       -6.63170279  energy(sigma->0) =       -6.63170279


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0511
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3295: real time      0.3296

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1558163E-05  (-0.1192608E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.43911E-03    rms(broyden)= 0.43872E-03
  rms(prec ) = 0.53674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8744
  2.8744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136687
  -Hartree energ DENC   =       -25.72666728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764101
  PAW double counting   =        17.68394481      -17.72385453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170435 eV

  energy without entropy =       -6.63170435  energy(sigma->0) =       -6.63170435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0469: real time      0.0469
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1288: real time      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9260729E-06  (-0.8996398E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136687
  -Hartree energ DENC   =       -25.72678332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765816
  PAW double counting   =        17.68390629      -17.72381670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772301
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170528 eV

  energy without entropy =       -6.63170528  energy(sigma->0) =       -6.63170528


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4032     alpha+bet : -0.0552

 val. band max:       -9.8588615050   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1770629373   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6817985677
 Fermi energy:        -9.7836458363

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1771      0.00000
      3       0.0127      0.00000
      4       0.9089      0.00000
      5       0.9186      0.00000
      6       1.3360      0.00000
      7       1.3625      0.00000
      8       1.3894      0.00000
      9       1.8006      0.00000
     10       2.2356      0.00000
     11       2.2516      0.00000
     12       2.6775      0.00000
     13       2.6823      0.00000
     14       2.7250      0.00000
     15       2.8313      0.00000
     16       2.8536      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027  -0.216   0.177
 -0.390   0.057   0.004   0.032  -0.026
 -0.027   0.004   0.000   0.002  -0.002
 -0.216   0.032   0.002   0.018  -0.014
  0.177  -0.026  -0.002  -0.014   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1455: real time      0.1456
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0967: real time      0.0967
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       4.00708    -2.57338     7.35765    -1.03585     1.26735    -8.19021
  Hartree     8.73600     7.75532     9.23544    -0.15130     0.18511    -1.19623
  E(xc)      -5.63345    -5.72230    -5.58828    -0.01408     0.01723    -0.11134
  Local     -19.87862   -14.48457   -22.62519     0.84363    -1.03217     6.67022
  n-local    -5.09538    -4.83446    -5.22825     0.04136    -0.05061     0.32704
  augment     0.22960     0.24409     0.22222     0.00230    -0.00282     0.01816
  Kinetic    16.74448    19.56049    15.31036     0.44637    -0.54615     3.52965
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.88054    -0.04506    -1.30629     0.13244    -0.16205     1.04729
  in kB      -1.41079    -0.07220    -2.09291     0.21219    -0.25964     1.67795
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.403      -0.072      -2.087       0.211      -0.261       1.685

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E+02 -.181E+01 -.143E+02   -.125E+02 0.194E+01 0.153E+02   0.245E+01 -.379E+00 -.299E+01   0.170E-05 0.822E-06 -.208E-05
   -.117E+02 0.181E+01 0.143E+02   0.125E+02 -.194E+01 -.153E+02   -.245E+01 0.379E+00 0.299E+01   -.170E-05 -.822E-06 0.208E-05
 -----------------------------------------------------------------------------------------------
   0.368E-11 -.400E-11 -.155E-11   0.000E+00 0.000E+00 0.000E+00   0.479E-11 -.307E-11 0.314E-11   -.183E-11 0.311E-11 0.221E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73232      5.04142      5.32750         1.600258     -0.247615     -1.958088
      5.26768      4.95858      4.67250        -1.600258      0.247615      1.958088
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170528 eV

  energy  without entropy=       -6.63170528  energy(sigma->0) =       -6.63170528
 d Force =-0.6632583E-06[-0.623E-04, 0.610E-04]  d Energy =-0.2137000E-05 0.147E-05
 d Force =-0.1729279E-05[ 0.481E-03,-0.484E-03]  d Ewald  =-0.1739195E-05 0.992E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1410: real time      0.1410


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.003917
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.46 K)
  nose potential ES     =        -0.028105
  nose kinetic   EPS    =         0.025589
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630304 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0976: real time      0.0976
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0124: real time      0.0125
     LOOP+:  cpu time      1.4982: real time      1.5002


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0717: real time      0.0718
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0281: real time      0.0281
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1111
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3556: real time      0.3557

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2717660E-05  (-0.3835063E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.57901E-03    rms(broyden)= 0.57572E-03
  rms(prec ) = 0.70042E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136856
  -Hartree energ DENC   =       -25.72678108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765926
  PAW double counting   =        17.68388632      -17.72379666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772446
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170163 eV

  energy without entropy =       -6.63170163  energy(sigma->0) =       -6.63170163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1103: real time      0.1103
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1445216E-05  (-0.9742415E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.39781E-03    rms(broyden)= 0.39746E-03
  rms(prec ) = 0.48964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8783
  2.8783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136856
  -Hartree energ DENC   =       -25.72671550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764882
  PAW double counting   =        17.68363772      -17.72354768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170308 eV

  energy without entropy =       -6.63170308  energy(sigma->0) =       -6.63170308


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1095
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3324: real time      0.3326

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1343118E-05  (-0.7512913E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.46011E-04    rms(broyden)= 0.45788E-04
  rms(prec ) = 0.90198E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8759
  0.9985  2.7533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136856
  -Hartree energ DENC   =       -25.72676839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765638
  PAW double counting   =        17.68351354      -17.72342381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170442 eV

  energy without entropy =       -6.63170442  energy(sigma->0) =       -6.63170442


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8378057E-06  (-0.1086338E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79136856
  -Hartree energ DENC   =       -25.72676898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765604
  PAW double counting   =        17.68351472      -17.72342499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773704
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170526 eV

  energy without entropy =       -6.63170526  energy(sigma->0) =       -6.63170526


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8588685196   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785728845   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802956351
 Fermi energy:        -9.7836635563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0126      0.00000
      4       0.9083      0.00000
      5       0.9180      0.00000
      6       1.3347      0.00000
      7       1.3599      0.00000
      8       1.3879      0.00000
      9       1.7988      0.00000
     10       2.2332      0.00000
     11       2.2497      0.00000
     12       2.6764      0.00000
     13       2.6817      0.00000
     14       2.7239      0.00000
     15       2.8289      0.00000
     16       2.8518      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027  -0.217   0.175
 -0.390   0.057   0.004   0.032  -0.026
 -0.027   0.004   0.000   0.002  -0.002
 -0.217   0.032   0.002   0.018  -0.014
  0.175  -0.026  -0.002  -0.014   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0988: real time      0.0988
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.89459    -2.57602     7.47279    -1.01874     1.26409    -8.16778
  Hartree     8.71923     7.75492     9.25261    -0.14880     0.18463    -1.19295
  E(xc)      -5.63498    -5.72233    -5.58671    -0.01385     0.01718    -0.11103
  Local     -19.78639   -14.48240   -22.71958     0.82969    -1.02951     6.65195
  n-local    -5.09092    -4.83435    -5.23282     0.04068    -0.05048     0.32614
  augment     0.22985     0.24410     0.22196     0.00227    -0.00281     0.01811
  Kinetic    16.79263    19.56162    15.26108     0.43899    -0.54475     3.51998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.86624    -0.04472    -1.32093     0.13024    -0.16163     1.04442
  in kB      -1.38786    -0.07165    -2.11637     0.20867    -0.25896     1.67334
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.381      -0.071      -2.112       0.208      -0.260       1.679

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E+02 -.179E+01 -.144E+02   -.124E+02 0.192E+01 0.154E+02   0.243E+01 -.376E+00 -.301E+01   0.503E-05 0.395E-06 0.646E-05
   -.116E+02 0.179E+01 0.144E+02   0.124E+02 -.192E+01 -.154E+02   -.243E+01 0.376E+00 0.301E+01   -.503E-05 -.395E-06 -.646E-05
 -----------------------------------------------------------------------------------------------
   -.799E-13 -.153E-12 0.437E-12   0.000E+00 0.000E+00 0.000E+00   -.125E-11 0.216E-11 0.959E-12   0.193E-12 0.165E-12 -.147E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73457      5.04108      5.32937         1.586896     -0.245591     -1.969190
      5.26543      4.95892      4.67063        -1.586896      0.245591      1.969190
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170526 eV

  energy  without entropy=       -6.63170526  energy(sigma->0) =       -6.63170526
 d Force =-0.4100831E-06[-0.517E-04, 0.509E-04]  d Energy =-0.1759338E-07-0.392E-06
 d Force =-0.1685802E-05[ 0.401E-03,-0.405E-03]  d Ewald  =-0.1685833E-05 0.308E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1382: real time      0.1382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.003292
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.20 K)
  nose potential ES     =        -0.023624
  nose kinetic   EPS    =         0.021727
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630310 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8149: real time      1.8167


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3432: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1753750E-07  (-0.3244454E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.53797E-03    rms(broyden)= 0.53511E-03
  rms(prec ) = 0.63176E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137020
  -Hartree energ DENC   =       -25.72676717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765555
  PAW double counting   =        17.68349540      -17.72340562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773919
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170440 eV

  energy without entropy =       -6.63170440  energy(sigma->0) =       -6.63170440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1235818E-05  (-0.8799959E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.37214E-03    rms(broyden)= 0.37182E-03
  rms(prec ) = 0.44349E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9044
  2.9044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137020
  -Hartree energ DENC   =       -25.72674015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765131
  PAW double counting   =        17.68334388      -17.72325389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170564 eV

  energy without entropy =       -6.63170564  energy(sigma->0) =       -6.63170564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9826707E-06  (-0.5962811E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137020
  -Hartree energ DENC   =       -25.72677668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765603
  PAW double counting   =        17.68316591      -17.72307621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170662 eV

  energy without entropy =       -6.63170662  energy(sigma->0) =       -6.63170662


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4036     alpha+bet : -0.0552

 val. band max:       -9.8588661485   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772651317   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6816010167
 Fermi energy:        -9.7836514418

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0124      0.00000
      4       0.9089      0.00000
      5       0.9183      0.00000
      6       1.3384      0.00000
      7       1.3595      0.00000
      8       1.3888      0.00000
      9       1.7994      0.00000
     10       2.2354      0.00000
     11       2.2519      0.00000
     12       2.6757      0.00000
     13       2.6825      0.00000
     14       2.7250      0.00000
     15       2.8303      0.00000
     16       2.8535      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027  -0.219   0.174
 -0.390   0.057   0.004   0.032  -0.026
 -0.027   0.004   0.000   0.002  -0.002
 -0.219   0.032   0.002   0.018  -0.014
  0.174  -0.026  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0839
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0982: real time      0.0982
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.79136    -2.57844     7.57845    -1.00303     1.26088    -8.14577
  Hartree     8.70386     7.75456     9.26833    -0.14651     0.18417    -1.18974
  E(xc)      -5.63636    -5.72236    -5.58530    -0.01364     0.01714    -0.11074
  Local     -19.70180   -14.48042   -22.80615     0.81690    -1.02690     6.63403
  n-local    -5.08683    -4.83425    -5.23701     0.04005    -0.05035     0.32526
  augment     0.23009     0.24410     0.22172     0.00223    -0.00280     0.01806
  Kinetic    16.83675    19.56265    15.21591     0.43223    -0.54336     3.51050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.85319    -0.04442    -1.33430     0.12824    -0.16122     1.04161
  in kB      -1.36696    -0.07116    -2.13779     0.20547    -0.25831     1.66885
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.361      -0.071      -2.134       0.205      -0.259       1.674

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 -.178E+01 -.144E+02   -.123E+02 0.191E+01 0.155E+02   0.241E+01 -.373E+00 -.303E+01   0.278E-06 0.893E-06 -.205E-05
   -.115E+02 0.178E+01 0.144E+02   0.123E+02 -.191E+01 -.155E+02   -.241E+01 0.373E+00 0.303E+01   -.278E-06 -.893E-06 0.205E-05
 -----------------------------------------------------------------------------------------------
   -.192E-12 0.730E-12 -.270E-12   0.000E+00 0.000E+00 0.000E+00   -.960E-12 -.209E-11 0.798E-11   0.325E-13 -.284E-12 -.801E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73664      5.04076      5.33107         1.574456     -0.243707     -1.979369
      5.26336      4.95924      4.66893        -1.574456      0.243707      1.979369
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170662 eV

  energy  without entropy=       -6.63170662  energy(sigma->0) =       -6.63170662
 d Force =-0.3188043E-06[-0.440E-04, 0.434E-04]  d Energy = 0.1363146E-05-0.168E-05
 d Force =-0.1639467E-05[ 0.340E-03,-0.343E-03]  d Ewald  =-0.1639495E-05 0.280E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631707  see above
  kinetic energy EKIN   =         0.002807
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.57 K)
  nose potential ES     =        -0.019513
  nose kinetic   EPS    =         0.018096
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630316 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.4595: real time      1.4612


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0481: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3438

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1651419E-05  (-0.2789292E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.49916E-03    rms(broyden)= 0.49637E-03
  rms(prec ) = 0.60111E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137179
  -Hartree energ DENC   =       -25.72677401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765665
  PAW double counting   =        17.68316791      -17.72307817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773460
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170399 eV

  energy without entropy =       -6.63170399  energy(sigma->0) =       -6.63170399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9000486E-06  (-0.6779650E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137179
  -Hartree energ DENC   =       -25.72674789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765213
  PAW double counting   =        17.68301892      -17.72292902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775724
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170489 eV

  energy without entropy =       -6.63170489  energy(sigma->0) =       -6.63170489


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4034     alpha+bet : -0.0552

 val. band max:       -9.8588786218   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771236374   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6817549844
 Fermi energy:        -9.7836630473

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1771      0.00000
      3       0.0125      0.00000
      4       0.9090      0.00000
      5       0.9184      0.00000
      6       1.3382      0.00000
      7       1.3602      0.00000
      8       1.3889      0.00000
      9       1.8000      0.00000
     10       2.2354      0.00000
     11       2.2520      0.00000
     12       2.6764      0.00000
     13       2.6824      0.00000
     14       2.7250      0.00000
     15       2.8305      0.00000
     16       2.8536      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.335  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027  -0.220   0.172
 -0.390   0.057   0.004   0.032  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.220   0.032   0.002   0.018  -0.014
  0.172  -0.025  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1353
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.69594    -2.58068     7.67611    -0.98851     1.25773    -8.12420
  Hartree     8.68947     7.75422     9.28307    -0.14436     0.18370    -1.18655
  E(xc)      -5.63794    -5.72239    -5.58368    -0.01340     0.01709    -0.11038
  Local     -19.62328   -14.47857   -22.88653     0.80503    -1.02431     6.61640
  n-local    -5.08300    -4.83416    -5.24093     0.03947    -0.05022     0.32439
  augment     0.23031     0.24410     0.22149     0.00220    -0.00279     0.01801
  Kinetic    16.87822    19.56364    15.17347     0.42587    -0.54198     3.50107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.84054    -0.04409    -1.34725     0.12630    -0.16080     1.03875
  in kB      -1.34669    -0.07065    -2.15853     0.20236    -0.25763     1.66426
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.342      -0.071      -2.155       0.202      -0.258       1.668

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.114E+02 -.177E+01 -.145E+02   -.122E+02 0.189E+01 0.156E+02   0.239E+01 -.370E+00 -.304E+01   -.643E-04 0.105E-04 -.445E-04
   -.114E+02 0.177E+01 0.145E+02   0.122E+02 -.189E+01 -.156E+02   -.239E+01 0.370E+00 0.304E+01   0.643E-04 -.105E-04 0.445E-04
 -----------------------------------------------------------------------------------------------
   -.242E-12 0.176E-11 -.862E-12   0.000E+00 0.000E+00 0.000E+00   -.794E-11 0.258E-11 0.410E-11   -.452E-12 -.129E-11 0.321E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73857      5.04047      5.33263         1.562372     -0.241876     -1.989129
      5.26143      4.95953      4.66737        -1.562372      0.241876      1.989129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170489 eV

  energy  without entropy=       -6.63170489  energy(sigma->0) =       -6.63170489
 d Force =-0.2078080E-05[-0.412E-04, 0.371E-04]  d Energy =-0.1734041E-05-0.344E-06
 d Force =-0.1594185E-05[ 0.291E-03,-0.295E-03]  d Ewald  =-0.1594208E-05 0.225E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631705  see above
  kinetic energy EKIN   =         0.002427
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.16 K)
  nose potential ES     =        -0.015781
  nose kinetic   EPS    =         0.014740
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630319 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0830: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1301: real time      1.1318


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1145661E-05  (-0.2442045E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.45091E-03    rms(broyden)= 0.44789E-03
  rms(prec ) = 0.55063E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137335
  -Hartree energ DENC   =       -25.72676595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765600
  PAW double counting   =        17.68283828      -17.72274850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170284 eV

  energy without entropy =       -6.63170284  energy(sigma->0) =       -6.63170284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9721226E-06  (-0.5983657E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137335
  -Hartree energ DENC   =       -25.72671586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764868
  PAW double counting   =        17.68264925      -17.72255925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170381 eV

  energy without entropy =       -6.63170381  energy(sigma->0) =       -6.63170381


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4038     alpha+bet : -0.0552

 val. band max:       -9.8588932054   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775434162   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6813497891
 Fermi energy:        -9.7836804349

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1775      0.00000
      3       0.0127      0.00000
      4       0.9088      0.00000
      5       0.9180      0.00000
      6       1.3363      0.00000
      7       1.3611      0.00000
      8       1.3885      0.00000
      9       1.8007      0.00000
     10       2.2342      0.00000
     11       2.2512      0.00000
     12       2.6775      0.00000
     13       2.6821      0.00000
     14       2.7242      0.00000
     15       2.8302      0.00000
     16       2.8531      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.027  -0.221   0.171
 -0.390   0.057   0.004   0.032  -0.025
 -0.027   0.004   0.000   0.002  -0.002
 -0.221   0.032   0.002   0.018  -0.014
  0.171  -0.025  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0969: real time      0.0969
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.60714    -2.58276     7.76700    -0.97500     1.25462    -8.10305
  Hartree     8.67625     7.75392     9.29662    -0.14239     0.18325    -1.18346
  E(xc)      -5.63911    -5.72242    -5.58247    -0.01322     0.01705    -0.11009
  Local     -19.55051   -14.47687   -22.96103     0.79403    -1.02179     6.59917
  n-local    -5.07949    -4.83408    -5.24453     0.03893    -0.05010     0.32355
  augment     0.23051     0.24411     0.22129     0.00217    -0.00279     0.01797
  Kinetic    16.91623    19.56453    15.13462     0.42005    -0.54065     3.49194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82924    -0.04384    -1.35876     0.12458    -0.16040     1.03602
  in kB      -1.32858    -0.07023    -2.17698     0.19959    -0.25699     1.65989
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.324      -0.070      -2.174       0.199      -0.258       1.663

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+02 -.175E+01 -.146E+02   -.121E+02 0.188E+01 0.156E+02   0.237E+01 -.367E+00 -.305E+01   -.681E-04 0.116E-04 -.299E-04
   -.113E+02 0.175E+01 0.146E+02   0.121E+02 -.188E+01 -.156E+02   -.237E+01 0.367E+00 0.305E+01   0.681E-04 -.116E-04 0.299E-04
 -----------------------------------------------------------------------------------------------
   -.311E-11 0.232E-11 0.876E-12   0.000E+00 0.000E+00 0.000E+00   -.566E-11 0.591E-11 0.591E-11   0.216E-11 -.144E-11 -.107E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74039      5.04020      5.33408         1.551593     -0.240243     -1.997762
      5.25961      4.95980      4.66592        -1.551593      0.240243      1.997762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170381 eV

  energy  without entropy=       -6.63170381  energy(sigma->0) =       -6.63170381
 d Force =-0.3380425E-05[-0.359E-04, 0.291E-04]  d Energy =-0.1073587E-05-0.231E-05
 d Force =-0.1551566E-05[ 0.254E-03,-0.257E-03]  d Ewald  =-0.1551584E-05 0.173E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631704  see above
  kinetic energy EKIN   =         0.002128
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.70 K)
  nose potential ES     =        -0.012434
  nose kinetic   EPS    =         0.011686
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630324 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1320: real time      1.1338


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5962241E-06  (-0.2158228E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.42261E-03    rms(broyden)= 0.41975E-03
  rms(prec ) = 0.51778E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137486
  -Hartree energ DENC   =       -25.72678614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765907
  PAW double counting   =        17.68258655      -17.72249684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772618
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170225 eV

  energy without entropy =       -6.63170225  energy(sigma->0) =       -6.63170225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9750117E-06  (-0.5296958E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137486
  -Hartree energ DENC   =       -25.72670732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764730
  PAW double counting   =        17.68237452      -17.72228440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779460
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170322 eV

  energy without entropy =       -6.63170322  energy(sigma->0) =       -6.63170322


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:       -9.8588973006   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1782038498   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6806934508
 Fermi energy:        -9.7836883217

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1782      0.00000
      3       0.0127      0.00000
      4       0.9086      0.00000
      5       0.9176      0.00000
      6       1.3349      0.00000
      7       1.3608      0.00000
      8       1.3880      0.00000
      9       1.8006      0.00000
     10       2.2328      0.00000
     11       2.2502      0.00000
     12       2.6777      0.00000
     13       2.6818      0.00000
     14       2.7234      0.00000
     15       2.8292      0.00000
     16       2.8525      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026  -0.222   0.170
 -0.390   0.057   0.004   0.033  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.222   0.033   0.002   0.018  -0.014
  0.170  -0.025  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.52387    -2.58472     7.85223    -0.96232     1.25157    -8.08227
  Hartree     8.66385     7.75363     9.30931    -0.14054     0.18280    -1.18042
  E(xc)      -5.64021    -5.72244    -5.58134    -0.01305     0.01700    -0.10981
  Local     -19.48227   -14.47527   -23.03087     0.78371    -1.01930     6.58225
  n-local    -5.07619    -4.83401    -5.24791     0.03842    -0.04997     0.32272
  augment     0.23071     0.24411     0.22110     0.00214    -0.00278     0.01792
  Kinetic    16.95182    19.56538    15.09819     0.41459    -0.53933     3.48299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81869    -0.04358    -1.36955     0.12296    -0.16001     1.03337
  in kB      -1.31169    -0.06982    -2.19426     0.19700    -0.25637     1.65564
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.308      -0.070      -2.192       0.196      -0.257       1.659

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.174E+01 -.146E+02   -.121E+02 0.187E+01 0.157E+02   0.236E+01 -.365E+00 -.307E+01   -.635E-04 0.109E-04 -.227E-04
   -.112E+02 0.174E+01 0.146E+02   0.121E+02 -.187E+01 -.157E+02   -.236E+01 0.365E+00 0.307E+01   0.635E-04 -.109E-04 0.227E-04
 -----------------------------------------------------------------------------------------------
   0.153E-11 -.805E-12 -.164E-11   0.000E+00 0.000E+00 0.000E+00   0.248E-11 0.204E-11 0.237E-11   -.113E-11 0.669E-12 0.110E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74210      5.03994      5.33543         1.541381     -0.238697     -2.005817
      5.25790      4.96006      4.66457        -1.541381      0.238697      2.005817
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170322 eV

  energy  without entropy=       -6.63170322  energy(sigma->0) =       -6.63170322
 d Force =-0.2983800E-05[-0.317E-04, 0.258E-04]  d Energy =-0.5933351E-06-0.239E-05
 d Force =-0.1514438E-05[ 0.224E-03,-0.227E-03]  d Ewald  =-0.1514456E-05 0.173E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1381: real time      0.1382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001895
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.99 K)
  nose potential ES     =        -0.009478
  nose kinetic   EPS    =         0.008958
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630328 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1335: real time      1.1351


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1052
    MIXING:  cpu time      0.0912: real time      0.0912
    --------------------------------------------
      LOOP:  cpu time      0.3388: real time      0.3389

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1780009E-06  (-0.1936745E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.40063E-03    rms(broyden)= 0.39794E-03
  rms(prec ) = 0.49082E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137634
  -Hartree energ DENC   =       -25.72678909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765955
  PAW double counting   =        17.68231615      -17.72222644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170207 eV

  energy without entropy =       -6.63170207  energy(sigma->0) =       -6.63170207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9516696E-06  (-0.4954990E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137634
  -Hartree energ DENC   =       -25.72667397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764201
  PAW double counting   =        17.68204176      -17.72195152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170302 eV

  energy without entropy =       -6.63170302  energy(sigma->0) =       -6.63170302


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:       -9.8589120340   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785382445   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803737895
 Fermi energy:        -9.7837048706

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1785      0.00000
      3       0.0127      0.00000
      4       0.9084      0.00000
      5       0.9174      0.00000
      6       1.3344      0.00000
      7       1.3604      0.00000
      8       1.3877      0.00000
      9       1.8006      0.00000
     10       2.2321      0.00000
     11       2.2498      0.00000
     12       2.6776      0.00000
     13       2.6817      0.00000
     14       2.7230      0.00000
     15       2.8287      0.00000
     16       2.8522      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026  -0.222   0.169
 -0.390   0.057   0.004   0.033  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.222   0.033   0.002   0.019  -0.014
  0.169  -0.025  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1353
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.44519    -2.58657     7.93276    -0.95034     1.24856    -8.06180
  Hartree     8.65214     7.75336     9.32130    -0.13879     0.18236    -1.17744
  E(xc)      -5.64126    -5.72246    -5.58026    -0.01289     0.01696    -0.10953
  Local     -19.41780   -14.47376   -23.09687     0.77395    -1.01685     6.56558
  n-local    -5.07307    -4.83393    -5.25110     0.03794    -0.04985     0.32190
  augment     0.23088     0.24412     0.22092     0.00212    -0.00277     0.01788
  Kinetic    16.98545    19.56617    15.06376     0.40944    -0.53803     3.47417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80873    -0.04334    -1.37974     0.12143    -0.15962     1.03076
  in kB      -1.29572    -0.06943    -2.21059     0.19456    -0.25575     1.65147
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.292      -0.069      -2.208       0.194      -0.256       1.654

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.173E+01 -.147E+02   -.120E+02 0.186E+01 0.157E+02   0.234E+01 -.363E+00 -.308E+01   -.646E-04 0.111E-04 -.146E-04
   -.112E+02 0.173E+01 0.147E+02   0.120E+02 -.186E+01 -.157E+02   -.234E+01 0.363E+00 0.308E+01   0.646E-04 -.111E-04 0.146E-04
 -----------------------------------------------------------------------------------------------
   -.353E-12 -.582E-11 0.407E-12   0.000E+00 0.000E+00 0.000E+00   -.129E-13 -.893E-11 -.545E-11   0.626E-12 0.368E-11 -.249E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74372      5.03969      5.33671         1.531655     -0.237225     -2.013400
      5.25628      4.96031      4.66329        -1.531655      0.237225      2.013400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170302 eV

  energy  without entropy=       -6.63170302  energy(sigma->0) =       -6.63170302
 d Force =-0.2731560E-05[-0.286E-04, 0.231E-04]  d Energy =-0.2013430E-06-0.253E-05
 d Force =-0.1483898E-05[ 0.201E-03,-0.204E-03]  d Ewald  =-0.1483913E-05 0.153E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001713
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.88 K)
  nose potential ES     =        -0.006915
  nose kinetic   EPS    =         0.006573
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630332 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1267: real time      1.1283


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3296763E-07  (-0.1765057E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.38332E-03    rms(broyden)= 0.38071E-03
  rms(prec ) = 0.46960E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137780
  -Hartree energ DENC   =       -25.72678981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765967
  PAW double counting   =        17.68208259      -17.72199289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170210 eV

  energy without entropy =       -6.63170210  energy(sigma->0) =       -6.63170210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8656954E-06  (-0.4341469E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137780
  -Hartree energ DENC   =       -25.72674671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765232
  PAW double counting   =        17.68192009      -17.72183021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776268
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170297 eV

  energy without entropy =       -6.63170297  energy(sigma->0) =       -6.63170297


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4049     alpha+bet : -0.0552

 val. band max:       -9.8588813412   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1786597428   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6802215985
 Fermi energy:        -9.7836750284

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1787      0.00000
      3       0.0127      0.00000
      4       0.9084      0.00000
      5       0.9172      0.00000
      6       1.3344      0.00000
      7       1.3602      0.00000
      8       1.3876      0.00000
      9       1.8007      0.00000
     10       2.2318      0.00000
     11       2.2496      0.00000
     12       2.6775      0.00000
     13       2.6816      0.00000
     14       2.7228      0.00000
     15       2.8285      0.00000
     16       2.8520      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026  -0.223   0.168
 -0.390   0.057   0.004   0.033  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.223   0.033   0.002   0.019  -0.014
  0.168  -0.025  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1376: real time      0.1376
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0842
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.37027    -2.58833     8.00943    -0.93894     1.24557    -8.04153
  Hartree     8.64097     7.75308     9.33271    -0.13713     0.18192    -1.17448
  E(xc)      -5.64227    -5.72250    -5.57925    -0.01273     0.01692    -0.10926
  Local     -19.35640   -14.47230   -23.15970     0.76467    -1.01441     6.54907
  n-local    -5.07010    -4.83386    -5.25414     0.03749    -0.04974     0.32109
  augment     0.23105     0.24412     0.22075     0.00209    -0.00276     0.01783
  Kinetic    17.01746    19.56691    15.03095     0.40453    -0.53674     3.46544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79926    -0.04313    -1.38948     0.11998    -0.15924     1.02817
  in kB      -1.28056    -0.06910    -2.22620     0.19223    -0.25513     1.64731
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.277      -0.069      -2.224       0.192      -0.256       1.650

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+02 -.172E+01 -.147E+02   -.119E+02 0.185E+01 0.158E+02   0.233E+01 -.361E+00 -.309E+01   -.485E-04 0.878E-05 -.297E-04
   -.111E+02 0.172E+01 0.147E+02   0.119E+02 -.185E+01 -.158E+02   -.233E+01 0.361E+00 0.309E+01   0.485E-04 -.878E-05 0.297E-04
 -----------------------------------------------------------------------------------------------
   0.391E-11 0.393E-11 -.323E-11   0.000E+00 0.000E+00 0.000E+00   -.380E-11 -.167E-12 0.181E-11   -.214E-11 -.311E-11 0.290E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74528      5.03945      5.33791         1.522348     -0.235815     -2.020591
      5.25472      4.96055      4.66209        -1.522348      0.235815      2.020591
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170297 eV

  energy  without entropy=       -6.63170297  energy(sigma->0) =       -6.63170297
 d Force =-0.2527500E-05[-0.260E-04, 0.210E-04]  d Energy =-0.5300653E-07-0.247E-05
 d Force =-0.1460698E-05[ 0.183E-03,-0.186E-03]  d Ewald  =-0.1460710E-05 0.122E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001573
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.25 K)
  nose potential ES     =        -0.004750
  nose kinetic   EPS    =         0.004545
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630335 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1338: real time      1.1360


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7459554E-07  (-0.1632984E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.36657E-03    rms(broyden)= 0.36406E-03
  rms(prec ) = 0.44927E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137925
  -Hartree energ DENC   =       -25.72676937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765628
  PAW double counting   =        17.68176839      -17.72167854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774461
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170217 eV

  energy without entropy =       -6.63170217  energy(sigma->0) =       -6.63170217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8049361E-06  (-0.3988228E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79137925
  -Hartree energ DENC   =       -25.72674797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765227
  PAW double counting   =        17.68166631      -17.72157634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170298 eV

  energy without entropy =       -6.63170298  energy(sigma->0) =       -6.63170298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4048     alpha+bet : -0.0552

 val. band max:       -9.8588814639   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785767333   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6803047306
 Fermi energy:        -9.7836747447

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1786      0.00000
      3       0.0127      0.00000
      4       0.9084      0.00000
      5       0.9171      0.00000
      6       1.3347      0.00000
      7       1.3602      0.00000
      8       1.3876      0.00000
      9       1.8009      0.00000
     10       2.2318      0.00000
     11       2.2498      0.00000
     12       2.6776      0.00000
     13       2.6817      0.00000
     14       2.7226      0.00000
     15       2.8287      0.00000
     16       2.8521      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.008
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.008  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026  -0.224   0.167
 -0.390   0.057   0.004   0.033  -0.025
 -0.026   0.004   0.000   0.002  -0.002
 -0.224   0.033   0.002   0.019  -0.014
  0.167  -0.025  -0.002  -0.014   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.29839    -2.59002     8.08301    -0.92799     1.24259    -8.02137
  Hartree     8.63027     7.75283     9.34367    -0.13553     0.18149    -1.17153
  E(xc)      -5.64323    -5.72252    -5.57826    -0.01258     0.01688    -0.10899
  Local     -19.29749   -14.47092   -23.22000     0.75575    -1.01198     6.53266
  n-local    -5.06725    -4.83379    -5.25705     0.03705    -0.04962     0.32029
  augment     0.23122     0.24412     0.22059     0.00206    -0.00276     0.01779
  Kinetic    17.04820    19.56764    14.99950     0.39982    -0.53546     3.45675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79015    -0.04291    -1.39880     0.11859    -0.15886     1.02560
  in kB      -1.26596    -0.06875    -2.24112     0.18999    -0.25452     1.64319
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.263      -0.069      -2.239       0.190      -0.255       1.645

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.110E+02 -.171E+01 -.148E+02   -.118E+02 0.183E+01 0.159E+02   0.231E+01 -.359E+00 -.310E+01   -.475E-04 0.857E-05 -.260E-04
   -.110E+02 0.171E+01 0.148E+02   0.118E+02 -.183E+01 -.159E+02   -.231E+01 0.359E+00 0.310E+01   0.475E-04 -.857E-05 0.260E-04
 -----------------------------------------------------------------------------------------------
   -.197E-11 -.263E-11 0.149E-11   0.000E+00 0.000E+00 0.000E+00   0.575E-12 -.495E-11 0.566E-11   0.107E-11 0.228E-11 -.148E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74678      5.03922      5.33907         1.513358     -0.234452     -2.027476
      5.25322      4.96078      4.66093        -1.513358      0.234452      2.027476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170298 eV

  energy  without entropy=       -6.63170298  energy(sigma->0) =       -6.63170298
 d Force =-0.2358113E-05[-0.241E-04, 0.194E-04]  d Energy = 0.1383625E-07-0.237E-05
 d Force =-0.1445420E-05[ 0.169E-03,-0.172E-03]  d Ewald  =-0.1445433E-05 0.124E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001466
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.02 K)
  nose potential ES     =        -0.002984
  nose kinetic   EPS    =         0.002882
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630338 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1336: real time      1.1350


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3537340E-07  (-0.1534434E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.35585E-03    rms(broyden)= 0.35344E-03
  rms(prec ) = 0.43603E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138069
  -Hartree energ DENC   =       -25.72677498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765672
  PAW double counting   =        17.68152702      -17.72143721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774088
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170221 eV

  energy without entropy =       -6.63170221  energy(sigma->0) =       -6.63170221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7512006E-06  (-0.3778792E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138069
  -Hartree energ DENC   =       -25.72676195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765426
  PAW double counting   =        17.68142599      -17.72133610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170296 eV

  energy without entropy =       -6.63170296  energy(sigma->0) =       -6.63170296


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4046     alpha+bet : -0.0552

 val. band max:       -9.8588761433   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1783806991   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6804954442
 Fermi energy:        -9.7836682279

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1784      0.00000
      3       0.0127      0.00000
      4       0.9085      0.00000
      5       0.9170      0.00000
      6       1.3351      0.00000
      7       1.3604      0.00000
      8       1.3877      0.00000
      9       1.8013      0.00000
     10       2.2319      0.00000
     11       2.2501      0.00000
     12       2.6777      0.00000
     13       2.6817      0.00000
     14       2.7226      0.00000
     15       2.8291      0.00000
     16       2.8523      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026  -0.225   0.166
 -0.390   0.057   0.004   0.033  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.225   0.033   0.002   0.019  -0.014
  0.166  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0834: real time      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0973: real time      0.0974
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.22889    -2.59166     8.15415    -0.91740     1.23960    -8.00121
  Hartree     8.61991     7.75259     9.35427    -0.13398     0.18105    -1.16859
  E(xc)      -5.64416    -5.72254    -5.57731    -0.01244     0.01684    -0.10871
  Local     -19.24052   -14.46957   -23.27830     0.74713    -1.00955     6.51624
  n-local    -5.06450    -4.83373    -5.25987     0.03663    -0.04950     0.31949
  augment     0.23137     0.24413     0.22044     0.00204    -0.00275     0.01775
  Kinetic    17.07793    19.56834    14.96907     0.39526    -0.53417     3.44806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78134    -0.04270    -1.40781     0.11723    -0.15848     1.02302
  in kB      -1.25184    -0.06842    -2.25557     0.18782    -0.25391     1.63906
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.249      -0.068      -2.254       0.187      -0.254       1.641

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.110E+02 -.170E+01 -.148E+02   -.118E+02 0.182E+01 0.159E+02   0.230E+01 -.357E+00 -.311E+01   -.447E-04 0.802E-05 -.269E-04
   -.110E+02 0.170E+01 0.148E+02   0.118E+02 -.182E+01 -.159E+02   -.230E+01 0.357E+00 0.311E+01   0.447E-04 -.802E-05 0.269E-04
 -----------------------------------------------------------------------------------------------
   -.284E-11 -.267E-11 0.344E-11   0.000E+00 0.000E+00 0.000E+00   -.706E-11 -.153E-11 0.388E-11   0.190E-11 0.226E-11 -.272E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74825      5.03900      5.34018         1.504601     -0.233125     -2.034111
      5.25175      4.96100      4.65982        -1.504601      0.233125      2.034111
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170296 eV

  energy  without entropy=       -6.63170296  energy(sigma->0) =       -6.63170296
 d Force =-0.2254708E-05[-0.227E-04, 0.182E-04]  d Energy =-0.1836208E-07-0.224E-05
 d Force =-0.1438525E-05[ 0.159E-03,-0.162E-03]  d Ewald  =-0.1438537E-05 0.121E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001389
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.12 K)
  nose potential ES     =        -0.001619
  nose kinetic   EPS    =         0.001593
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630341 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0908: real time      0.0908
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      1.1420: real time      1.1435


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3500: real time      0.3503

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4216341E-07  (-0.1464511E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.34763E-03    rms(broyden)= 0.34528E-03
  rms(prec ) = 0.42575E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138213
  -Hartree energ DENC   =       -25.72677293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765608
  PAW double counting   =        17.68128081      -17.72119097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170217 eV

  energy without entropy =       -6.63170217  energy(sigma->0) =       -6.63170217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7091633E-06  (-0.3609405E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138213
  -Hartree energ DENC   =       -25.72676542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765466
  PAW double counting   =        17.68118304      -17.72109316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170288 eV

  energy without entropy =       -6.63170288  energy(sigma->0) =       -6.63170288


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:       -9.8588752810   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781383366   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6807369445
 Fermi energy:        -9.7836656794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1781      0.00000
      3       0.0127      0.00000
      4       0.9086      0.00000
      5       0.9170      0.00000
      6       1.3355      0.00000
      7       1.3606      0.00000
      8       1.3879      0.00000
      9       1.8018      0.00000
     10       2.2322      0.00000
     11       2.2505      0.00000
     12       2.6778      0.00000
     13       2.6818      0.00000
     14       2.7226      0.00000
     15       2.8295      0.00000
     16       2.8526      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.026  -0.225   0.165
 -0.390   0.057   0.004   0.033  -0.024
 -0.026   0.004   0.000   0.002  -0.002
 -0.225   0.033   0.002   0.019  -0.014
  0.165  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1430: real time      0.1431
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0968: real time      0.0968
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.16115    -2.59325     8.22348    -0.90708     1.23659    -7.98093
  Hartree     8.60982     7.75235     9.36460    -0.13247     0.18061    -1.16563
  E(xc)      -5.64507    -5.72257    -5.57638    -0.01230     0.01680    -0.10844
  Local     -19.18501   -14.46827   -23.33512     0.73872    -1.00710     6.49972
  n-local    -5.06181    -4.83366    -5.26262     0.03622    -0.04938     0.31868
  augment     0.23153     0.24413     0.22029     0.00201    -0.00274     0.01770
  Kinetic    17.10690    19.56902    14.93942     0.39081    -0.53288     3.43932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77275    -0.04250    -1.41660     0.11591    -0.15809     1.02043
  in kB      -1.23808    -0.06810    -2.26965     0.18570    -0.25329     1.63490
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.235      -0.068      -2.268       0.185      -0.254       1.637

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.109E+02 -.169E+01 -.149E+02   -.117E+02 0.181E+01 0.160E+02   0.229E+01 -.355E+00 -.312E+01   -.439E-04 0.782E-05 -.263E-04
   -.109E+02 0.169E+01 0.149E+02   0.117E+02 -.181E+01 -.160E+02   -.229E+01 0.355E+00 0.312E+01   0.439E-04 -.782E-05 0.263E-04
 -----------------------------------------------------------------------------------------------
   0.382E-12 -.622E-11 -.178E-14   0.000E+00 0.000E+00 0.000E+00   0.585E-11 0.448E-11 0.108E-11   0.579E-12 0.457E-11 0.800E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74968      5.03878      5.34126         1.496018     -0.231823     -2.040559
      5.25032      4.96122      4.65874        -1.496018      0.231823      2.040559
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170288 eV

  energy  without entropy=       -6.63170288  energy(sigma->0) =       -6.63170288
 d Force =-0.2195685E-05[-0.218E-04, 0.174E-04]  d Energy =-0.8420071E-07-0.211E-05
 d Force =-0.1440460E-05[ 0.152E-03,-0.154E-03]  d Ewald  =-0.1440472E-05 0.117E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1391: real time      0.1392


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001336
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.50 K)
  nose potential ES     =        -0.000657
  nose kinetic   EPS    =         0.000681
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630343 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0876: real time      0.0878
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1519: real time      1.1538


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0700
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1077
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3478

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1352528E-06  (-0.1419643E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.34214E-03    rms(broyden)= 0.33983E-03
  rms(prec ) = 0.41875E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138358
  -Hartree energ DENC   =       -25.72677272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765578
  PAW double counting   =        17.68105238      -17.72096254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170203 eV

  energy without entropy =       -6.63170203  energy(sigma->0) =       -6.63170203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6749202E-06  (-0.3503653E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138358
  -Hartree energ DENC   =       -25.72676669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765471
  PAW double counting   =        17.68095662      -17.72086675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775061
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170271 eV

  energy without entropy =       -6.63170271  energy(sigma->0) =       -6.63170271


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4041     alpha+bet : -0.0552

 val. band max:       -9.8588753055   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778974844   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6809778211
 Fermi energy:        -9.7836639635

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1779      0.00000
      3       0.0127      0.00000
      4       0.9086      0.00000
      5       0.9169      0.00000
      6       1.3359      0.00000
      7       1.3609      0.00000
      8       1.3881      0.00000
      9       1.8022      0.00000
     10       2.2324      0.00000
     11       2.2508      0.00000
     12       2.6780      0.00000
     13       2.6819      0.00000
     14       2.7226      0.00000
     15       2.8299      0.00000
     16       2.8529      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.226   0.164
 -0.390   0.057   0.004   0.033  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.226   0.033   0.002   0.019  -0.014
  0.164  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1374: real time      0.1375
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.09464    -2.59482     8.29156    -0.89694     1.23354    -7.96040
  Hartree     8.59991     7.75212     9.37474    -0.13099     0.18017    -1.16263
  E(xc)      -5.64597    -5.72259    -5.57546    -0.01216     0.01676    -0.10816
  Local     -19.13049   -14.46698   -23.39093     0.73047    -1.00462     6.48300
  n-local    -5.05918    -4.83360    -5.26532     0.03581    -0.04926     0.31786
  augment     0.23167     0.24414     0.22014     0.00199    -0.00273     0.01765
  Kinetic    17.13536    19.56969    14.91029     0.38644    -0.53156     3.43047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76431    -0.04230    -1.42524     0.11461    -0.15770     1.01780
  in kB      -1.22456    -0.06778    -2.28348     0.18362    -0.25267     1.63070
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.222      -0.068      -2.282       0.183      -0.253       1.633

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.109E+02 -.168E+01 -.149E+02   -.116E+02 0.180E+01 0.160E+02   0.228E+01 -.353E+00 -.313E+01   -.435E-04 0.770E-05 -.260E-04
   -.109E+02 0.168E+01 0.149E+02   0.116E+02 -.180E+01 -.160E+02   -.228E+01 0.353E+00 0.313E+01   0.435E-04 -.770E-05 0.260E-04
 -----------------------------------------------------------------------------------------------
   0.157E-11 -.580E-11 -.250E-11   0.000E+00 0.000E+00 0.000E+00   0.159E-11 -.109E-10 -.572E-11   -.841E-12 0.472E-11 0.198E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75110      5.03857      5.34232         1.487538     -0.230536     -2.046874
      5.24890      4.96143      4.65768        -1.487538      0.230536      2.046874
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170271 eV

  energy  without entropy=       -6.63170271  energy(sigma->0) =       -6.63170271
 d Force =-0.2166571E-05[-0.211E-04, 0.168E-04]  d Energy =-0.1694960E-06-0.200E-05
 d Force =-0.1451749E-05[ 0.147E-03,-0.150E-03]  d Ewald  =-0.1451759E-05 0.984E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1398: real time      0.1399


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631703  see above
  kinetic energy EKIN   =         0.001305
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.14 K)
  nose potential ES     =        -0.000098
  nose kinetic   EPS    =         0.000150
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630346 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0859: real time      0.0859
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1436: real time      1.1452


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0963: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2370426E-06  (-0.1397761E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.33933E-03    rms(broyden)= 0.33703E-03
  rms(prec ) = 0.41499E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138505
  -Hartree energ DENC   =       -25.72677207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765547
  PAW double counting   =        17.68083279      -17.72074293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774654
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170180 eV

  energy without entropy =       -6.63170180  energy(sigma->0) =       -6.63170180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1265: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6526708E-06  (-0.3452237E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138505
  -Hartree energ DENC   =       -25.72676530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765436
  PAW double counting   =        17.68073879      -17.72064890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170245 eV

  energy without entropy =       -6.63170245  energy(sigma->0) =       -6.63170245


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.8588764385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1776836656   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6811927729
 Fermi energy:        -9.7836635028

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1777      0.00000
      3       0.0127      0.00000
      4       0.9087      0.00000
      5       0.9169      0.00000
      6       1.3362      0.00000
      7       1.3612      0.00000
      8       1.3883      0.00000
      9       1.8027      0.00000
     10       2.2325      0.00000
     11       2.2512      0.00000
     12       2.6782      0.00000
     13       2.6820      0.00000
     14       2.7225      0.00000
     15       2.8303      0.00000
     16       2.8532      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.227   0.163
 -0.390   0.057   0.004   0.033  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.227   0.033   0.002   0.019  -0.014
  0.163  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1399: real time      0.1399
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0963: real time      0.0963
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       3.02880    -2.59637     8.35895    -0.88690     1.23042    -7.93947
  Hartree     8.59010     7.75189     9.38478    -0.12953     0.17971    -1.15957
  E(xc)      -5.64686    -5.72261    -5.57455    -0.01203     0.01672    -0.10787
  Local     -19.07652   -14.46571   -23.44616     0.72229    -1.00208     6.46595
  n-local    -5.05657    -4.83354    -5.26800     0.03541    -0.04913     0.31702
  augment     0.23182     0.24414     0.21999     0.00196    -0.00273     0.01761
  Kinetic    17.16352    19.57035    14.88146     0.38212    -0.53022     3.42145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.75596    -0.04211    -1.43379     0.11332    -0.15730     1.01512
  in kB      -1.21118    -0.06746    -2.29718     0.18156    -0.25203     1.62640
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.209      -0.067      -2.296       0.181      -0.252       1.628

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+02 -.167E+01 -.150E+02   -.116E+02 0.179E+01 0.161E+02   0.226E+01 -.351E+00 -.314E+01   -.437E-04 0.768E-05 -.255E-04
   -.108E+02 0.167E+01 0.150E+02   0.116E+02 -.179E+01 -.161E+02   -.226E+01 0.351E+00 0.314E+01   0.437E-04 -.768E-05 0.255E-04
 -----------------------------------------------------------------------------------------------
   0.387E-12 -.769E-11 -.186E-11   0.000E+00 0.000E+00 0.000E+00   0.551E-11 -.782E-11 -.247E-11   -.354E-12 0.610E-11 0.121E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75251      5.03835      5.34337         1.479094     -0.229255     -2.053106
      5.24749      4.96165      4.65663        -1.479094      0.229255      2.053106
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170245 eV

  energy  without entropy=       -6.63170245  energy(sigma->0) =       -6.63170245
 d Force =-0.2168453E-05[-0.209E-04, 0.165E-04]  d Energy =-0.2592921E-06-0.191E-05
 d Force =-0.1473019E-05[ 0.145E-03,-0.148E-03]  d Ewald  =-0.1473029E-05 0.100E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1367: real time      0.1367


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.001295
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.03 K)
  nose potential ES     =         0.000057
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630348 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0014
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0918: real time      0.0918
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      1.1457: real time      1.1510


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0476: real time      0.0477
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1112
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3517: real time      0.3519

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3388395E-06  (-0.1397851E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.33933E-03    rms(broyden)= 0.33704E-03
  rms(prec ) = 0.41468E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138656
  -Hartree energ DENC   =       -25.72677174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765526
  PAW double counting   =        17.68062151      -17.72053165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774782
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170146 eV

  energy without entropy =       -6.63170146  energy(sigma->0) =       -6.63170146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6384122E-06  (-0.3443860E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138656
  -Hartree energ DENC   =       -25.72676507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765418
  PAW double counting   =        17.68053146      -17.72044156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170210 eV

  energy without entropy =       -6.63170210  energy(sigma->0) =       -6.63170210


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4037     alpha+bet : -0.0552

 val. band max:       -9.8588770472   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775141028   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6813629444
 Fermi energy:        -9.7836628412

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1775      0.00000
      3       0.0127      0.00000
      4       0.9088      0.00000
      5       0.9168      0.00000
      6       1.3364      0.00000
      7       1.3615      0.00000
      8       1.3884      0.00000
      9       1.8031      0.00000
     10       2.2326      0.00000
     11       2.2514      0.00000
     12       2.6784      0.00000
     13       2.6821      0.00000
     14       2.7224      0.00000
     15       2.8306      0.00000
     16       2.8534      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.227   0.162
 -0.390   0.057   0.004   0.033  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.227   0.033   0.002   0.019  -0.014
  0.162  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1381: real time      0.1381
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0964: real time      0.0964
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.96314    -2.59792     8.42616    -0.87689     1.22722    -7.91799
  Hartree     8.58031     7.75165     9.39480    -0.12806     0.17924    -1.15643
  E(xc)      -5.64774    -5.72263    -5.57365    -0.01189     0.01667    -0.10758
  Local     -19.02270   -14.46444   -23.50125     0.71414    -0.99947     6.44846
  n-local    -5.05396    -4.83348    -5.27066     0.03501    -0.04900     0.31616
  augment     0.23196     0.24414     0.21985     0.00194    -0.00272     0.01756
  Kinetic    17.19162    19.57101    14.85270     0.37780    -0.52884     3.41219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74762    -0.04191    -1.44232     0.11204    -0.15689     1.01237
  in kB      -1.19783    -0.06715    -2.31085     0.17951    -0.25137     1.62200
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.195      -0.067      -2.309       0.179      -0.252       1.624

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.166E+01 -.150E+02   -.115E+02 0.178E+01 0.161E+02   0.225E+01 -.349E+00 -.315E+01   -.440E-04 0.769E-05 -.257E-04
   -.107E+02 0.166E+01 0.150E+02   0.115E+02 -.178E+01 -.161E+02   -.225E+01 0.349E+00 0.315E+01   0.440E-04 -.769E-05 0.257E-04
 -----------------------------------------------------------------------------------------------
   -.314E-11 -.973E-11 0.981E-12   0.000E+00 0.000E+00 0.000E+00   -.386E-11 -.593E-11 0.113E-10   0.169E-11 0.818E-11 -.134E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75392      5.03814      5.34440         1.470622     -0.227968     -2.059303
      5.24608      4.96186      4.65560        -1.470622      0.227968      2.059303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170210 eV

  energy  without entropy=       -6.63170210  energy(sigma->0) =       -6.63170210
 d Force =-0.2197363E-05[-0.209E-04, 0.165E-04]  d Energy =-0.3530981E-06-0.184E-05
 d Force =-0.1505060E-05[ 0.145E-03,-0.148E-03]  d Ewald  =-0.1505072E-05 0.128E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1414: real time      0.1414


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.001305
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.15 K)
  nose potential ES     =        -0.000191
  nose kinetic   EPS    =         0.000239
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630349 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0864: real time      0.0864
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.1503: real time      1.1519


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3510: real time      0.3512

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4425042E-06  (-0.1419915E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.34233E-03    rms(broyden)= 0.34002E-03
  rms(prec ) = 0.41805E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138811
  -Hartree energ DENC   =       -25.72677067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765497
  PAW double counting   =        17.68041396      -17.72032408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170101 eV

  energy without entropy =       -6.63170101  energy(sigma->0) =       -6.63170101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6318194E-06  (-0.3475683E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138811
  -Hartree energ DENC   =       -25.72676578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765413
  PAW double counting   =        17.68033273      -17.72024282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170165 eV

  energy without entropy =       -6.63170165  energy(sigma->0) =       -6.63170165


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4036     alpha+bet : -0.0552

 val. band max:       -9.8588772185   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773939442   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6814832743
 Fermi energy:        -9.7836620917

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1774      0.00000
      3       0.0128      0.00000
      4       0.9088      0.00000
      5       0.9167      0.00000
      6       1.3365      0.00000
      7       1.3618      0.00000
      8       1.3885      0.00000
      9       1.8036      0.00000
     10       2.2327      0.00000
     11       2.2516      0.00000
     12       2.6786      0.00000
     13       2.6822      0.00000
     14       2.7223      0.00000
     15       2.8308      0.00000
     16       2.8535      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.228   0.161
 -0.390   0.057   0.004   0.034  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.228   0.034   0.002   0.020  -0.014
  0.161  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1371
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.89715    -2.59948     8.49372    -0.86682     1.22390    -7.89579
  Hartree     8.57048     7.75142     9.40487    -0.12659     0.17876    -1.15319
  E(xc)      -5.64863    -5.72265    -5.57273    -0.01176     0.01663    -0.10727
  Local     -18.96860   -14.46316   -23.55663     0.70594    -0.99677     6.43037
  n-local    -5.05135    -4.83341    -5.27334     0.03461    -0.04887     0.31528
  augment     0.23211     0.24415     0.21970     0.00192    -0.00271     0.01751
  Kinetic    17.21986    19.57168    14.82378     0.37346    -0.52741     3.40262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73925    -0.04172    -1.45090     0.11075    -0.15647     1.00953
  in kB      -1.18440    -0.06684    -2.32460     0.17744    -0.25069     1.61744
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.182      -0.067      -2.323       0.177      -0.251       1.619

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.165E+01 -.151E+02   -.114E+02 0.177E+01 0.162E+02   0.224E+01 -.347E+00 -.316E+01   -.444E-04 0.772E-05 -.264E-04
   -.107E+02 0.165E+01 0.151E+02   0.114E+02 -.177E+01 -.162E+02   -.224E+01 0.347E+00 0.316E+01   0.444E-04 -.772E-05 0.264E-04
 -----------------------------------------------------------------------------------------------
   0.679E-12 -.246E-10 -.290E-11   0.000E+00 0.000E+00 0.000E+00   -.749E-12 0.290E-12 0.201E-11   0.750E-12 0.185E-10 0.331E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75535      5.03792      5.34545         1.462056     -0.226666     -2.065516
      5.24465      4.96208      4.65455        -1.462056      0.226666      2.065516
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170165 eV

  energy  without entropy=       -6.63170165  energy(sigma->0) =       -6.63170165
 d Force =-0.2253211E-05[-0.212E-04, 0.167E-04]  d Energy =-0.4490969E-06-0.180E-05
 d Force =-0.1548872E-05[ 0.147E-03,-0.150E-03]  d Ewald  =-0.1548884E-05 0.121E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1387: real time      0.1387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631702  see above
  kinetic energy EKIN   =         0.001336
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.51 K)
  nose potential ES     =        -0.000844
  nose kinetic   EPS    =         0.000858
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630351 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1427: real time      1.1445


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5560695E-06  (-0.1464996E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.34839E-03    rms(broyden)= 0.34604E-03
  rms(prec ) = 0.42513E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138971
  -Hartree energ DENC   =       -25.72676907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765464
  PAW double counting   =        17.68020996      -17.72012007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775206
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170046 eV

  energy without entropy =       -6.63170046  energy(sigma->0) =       -6.63170046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6382524E-06  (-0.3551565E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79138971
  -Hartree energ DENC   =       -25.72676452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765379
  PAW double counting   =        17.68013511      -17.72004519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170110 eV

  energy without entropy =       -6.63170110  energy(sigma->0) =       -6.63170110


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8588782176   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773237656   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6815544519
 Fermi energy:        -9.7836624773

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0128      0.00000
      4       0.9089      0.00000
      5       0.9166      0.00000
      6       1.3365      0.00000
      7       1.3620      0.00000
      8       1.3886      0.00000
      9       1.8040      0.00000
     10       2.2326      0.00000
     11       2.2517      0.00000
     12       2.6789      0.00000
     13       2.6822      0.00000
     14       2.7222      0.00000
     15       2.8309      0.00000
     16       2.8536      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.229   0.160
 -0.390   0.057   0.004   0.034  -0.024
 -0.025   0.004   0.000   0.002  -0.002
 -0.229   0.034   0.002   0.020  -0.014
  0.160  -0.024  -0.002  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0927: real time      0.0927
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.83030    -2.60105     8.56214    -0.85662     1.22045    -7.87267
  Hartree     8.56051     7.75119     9.41506    -0.12510     0.17825    -1.14981
  E(xc)      -5.64954    -5.72267    -5.57181    -0.01162     0.01658    -0.10696
  Local     -18.91381   -14.46187   -23.61272     0.69763    -0.99395     6.41154
  n-local    -5.04870    -4.83335    -5.27605     0.03420    -0.04873     0.31435
  augment     0.23225     0.24415     0.21955     0.00189    -0.00271     0.01746
  Kinetic    17.24848    19.57235    14.79449     0.36907    -0.52592     3.39265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.73076    -0.04152    -1.45960     0.10945    -0.15603     1.00656
  in kB      -1.17080    -0.06652    -2.33853     0.17535    -0.24998     1.61269
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.168      -0.066      -2.337       0.175      -0.250       1.615

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.106E+02 -.164E+01 -.151E+02   -.114E+02 0.176E+01 0.162E+02   0.222E+01 -.345E+00 -.317E+01   -.453E-04 0.786E-05 -.270E-04
   -.106E+02 0.164E+01 0.151E+02   0.114E+02 -.176E+01 -.162E+02   -.222E+01 0.345E+00 0.317E+01   0.453E-04 -.786E-05 0.270E-04
 -----------------------------------------------------------------------------------------------
   -.177E-11 -.371E-10 -.169E-11   0.000E+00 0.000E+00 0.000E+00   0.347E-11 -.162E-10 0.116E-11   0.212E-11 0.283E-10 0.161E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75680      5.03770      5.34650         1.453327     -0.225338     -2.071792
      5.24320      4.96230      4.65350        -1.453327      0.225338      2.071792
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170110 eV

  energy  without entropy=       -6.63170110  energy(sigma->0) =       -6.63170110
 d Force =-0.2338191E-05[-0.219E-04, 0.173E-04]  d Energy =-0.5496365E-06-0.179E-05
 d Force =-0.1605716E-05[ 0.152E-03,-0.155E-03]  d Ewald  =-0.1605727E-05 0.107E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631701  see above
  kinetic energy EKIN   =         0.001390
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.13 K)
  nose potential ES     =        -0.001899
  nose kinetic   EPS    =         0.001858
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630352 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1425: real time      1.1440


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3467

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6740793E-06  (-0.1535213E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.35739E-03    rms(broyden)= 0.35498E-03
  rms(prec ) = 0.43578E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139139
  -Hartree energ DENC   =       -25.72676784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765443
  PAW double counting   =        17.68001178      -17.71992187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169978 eV

  energy without entropy =       -6.63169978  energy(sigma->0) =       -6.63169978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6558657E-06  (-0.3692921E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139139
  -Hartree energ DENC   =       -25.72675777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765268
  PAW double counting   =        17.67992975      -17.71983980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776312
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63170044 eV

  energy without entropy =       -6.63170044  energy(sigma->0) =       -6.63170044


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8588815605   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773028643   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6815786962
 Fermi energy:        -9.7836655180

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0128      0.00000
      4       0.9089      0.00000
      5       0.9164      0.00000
      6       1.3363      0.00000
      7       1.3622      0.00000
      8       1.3886      0.00000
      9       1.8043      0.00000
     10       2.2324      0.00000
     11       2.2517      0.00000
     12       2.6792      0.00000
     13       2.6822      0.00000
     14       2.7220      0.00000
     15       2.8309      0.00000
     16       2.8537      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.230   0.159
 -0.390   0.057   0.004   0.034  -0.023
 -0.025   0.004   0.000   0.002  -0.001
 -0.230   0.034   0.002   0.020  -0.014
  0.159  -0.023  -0.001  -0.014   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.76208    -2.60267     8.63198    -0.84621     1.21681    -7.84841
  Hartree     8.55034     7.75095     9.42548    -0.12358     0.17772    -1.14626
  E(xc)      -5.65046    -5.72269    -5.57086    -0.01147     0.01653    -0.10662
  Local     -18.85788   -14.46055   -23.66998     0.68915    -0.99099     6.39178
  n-local    -5.04599    -4.83328    -5.27882     0.03378    -0.04859     0.31338
  augment     0.23240     0.24415     0.21939     0.00187    -0.00270     0.01740
  Kinetic    17.27768    19.57304    14.76459     0.36458    -0.52435     3.38218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72209    -0.04131    -1.46847     0.10811    -0.15556     1.00345
  in kB      -1.15691    -0.06619    -2.35275     0.17321    -0.24923     1.60771
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.154      -0.066      -2.351       0.173      -0.250       1.610

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.105E+02 -.163E+01 -.152E+02   -.113E+02 0.175E+01 0.163E+02   0.221E+01 -.343E+00 -.318E+01   -.475E-04 0.819E-05 -.267E-04
   -.105E+02 0.163E+01 0.152E+02   0.113E+02 -.175E+01 -.163E+02   -.221E+01 0.343E+00 0.318E+01   0.475E-04 -.819E-05 0.267E-04
 -----------------------------------------------------------------------------------------------
   -.298E-11 -.541E-10 -.565E-12   0.000E+00 0.000E+00 0.000E+00   0.197E-11 -.123E-10 -.349E-11   0.373E-11 0.413E-10 0.194E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75830      5.03747      5.34757         1.444363     -0.223974     -2.078181
      5.24170      4.96253      4.65243        -1.444363      0.223974      2.078181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63170044 eV

  energy  without entropy=       -6.63170044  energy(sigma->0) =       -6.63170044
 d Force =-0.2455670E-05[-0.230E-04, 0.181E-04]  d Energy =-0.6564661E-06-0.180E-05
 d Force =-0.1677177E-05[ 0.159E-03,-0.162E-03]  d Ewald  =-0.1677191E-05 0.142E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1369: real time      0.1369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631700  see above
  kinetic energy EKIN   =         0.001468
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.04 K)
  nose potential ES     =        -0.003357
  nose kinetic   EPS    =         0.003236
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630354 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1343: real time      1.1358


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0483: real time      0.0487
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8027965E-06  (-0.1633998E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Broyden mixing:
  rms(total) = 0.36918E-03    rms(broyden)= 0.36670E-03
  rms(prec ) = 0.44988E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139316
  -Hartree energ DENC   =       -25.72676806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765450
  PAW double counting   =        17.67982248      -17.71973257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169898 eV

  energy without entropy =       -6.63169898  energy(sigma->0) =       -6.63169898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6897155E-06  (-0.3918634E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139316
  -Hartree energ DENC   =       -25.72674414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765061
  PAW double counting   =        17.67971635      -17.71962635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777572
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169967 eV

  energy without entropy =       -6.63169967  energy(sigma->0) =       -6.63169967


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8588878601   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773318840   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6815559761
 Fermi energy:        -9.7836718090

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1773      0.00000
      3       0.0129      0.00000
      4       0.9089      0.00000
      5       0.9162      0.00000
      6       1.3361      0.00000
      7       1.3624      0.00000
      8       1.3886      0.00000
      9       1.8047      0.00000
     10       2.2322      0.00000
     11       2.2517      0.00000
     12       2.6795      0.00000
     13       2.6822      0.00000
     14       2.7217      0.00000
     15       2.8309      0.00000
     16       2.8537      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.025  -0.230   0.158
 -0.390   0.057   0.004   0.034  -0.023
 -0.025   0.004   0.000   0.002  -0.001
 -0.230   0.034   0.002   0.020  -0.014
  0.158  -0.023  -0.001  -0.014   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0974: real time      0.0975
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.69191    -2.60432     8.70380    -0.83549     1.21296    -7.82276
  Hartree     8.53988     7.75070     9.43619    -0.12202     0.17716    -1.14251
  E(xc)      -5.65141    -5.72271    -5.56988    -0.01133     0.01648    -0.10627
  Local     -18.80036   -14.45919   -23.72886     0.68042    -0.98785     6.37089
  n-local    -5.04321    -4.83322    -5.28167     0.03336    -0.04843     0.31236
  augment     0.23254     0.24415     0.21924     0.00184    -0.00269     0.01734
  Kinetic    17.30773    19.57375    14.73384     0.35996    -0.52269     3.37112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71317    -0.04110    -1.47760     0.10674    -0.15507     1.00016
  in kB      -1.14262    -0.06584    -2.36738     0.17102    -0.24844     1.60244
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.139      -0.066      -2.366       0.171      -0.249       1.605

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.105E+02 -.162E+01 -.152E+02   -.112E+02 0.174E+01 0.163E+02   0.220E+01 -.340E+00 -.319E+01   -.511E-04 0.875E-05 -.252E-04
   -.105E+02 0.162E+01 0.152E+02   0.112E+02 -.174E+01 -.163E+02   -.220E+01 0.340E+00 0.319E+01   0.511E-04 -.875E-05 0.252E-04
 -----------------------------------------------------------------------------------------------
   -.204E-11 -.103E-09 -.672E-11   0.000E+00 0.000E+00 0.000E+00   -.642E-11 -.179E-10 -.710E-11   0.461E-11 0.767E-10 0.747E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75985      5.03724      5.34866         1.435083     -0.222560     -2.084734
      5.24015      4.96276      4.65134        -1.435083      0.222560      2.084734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169967 eV

  energy  without entropy=       -6.63169967  energy(sigma->0) =       -6.63169967
 d Force =-0.2611546E-05[-0.245E-04, 0.193E-04]  d Energy =-0.7689468E-06-0.184E-05
 d Force =-0.1765233E-05[ 0.169E-03,-0.173E-03]  d Ewald  =-0.1765250E-05 0.174E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631700  see above
  kinetic energy EKIN   =         0.001575
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.28 K)
  nose potential ES     =        -0.005217
  nose kinetic   EPS    =         0.004986
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630355 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1327: real time      1.1346


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9386548E-06  (-0.1766301E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373267 magnetization 

 Broyden mixing:
  rms(total) = 0.38423E-03    rms(broyden)= 0.38166E-03
  rms(prec ) = 0.46806E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139503
  -Hartree energ DENC   =       -25.72676970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765485
  PAW double counting   =        17.67964233      -17.71955242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169804 eV

  energy without entropy =       -6.63169804  energy(sigma->0) =       -6.63169804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1246: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7438315E-06  (-0.4253028E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139503
  -Hartree energ DENC   =       -25.72672436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764770
  PAW double counting   =        17.67949776      -17.71940768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779366
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169879 eV

  energy without entropy =       -6.63169879  energy(sigma->0) =       -6.63169879


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4035     alpha+bet : -0.0552

 val. band max:       -9.8588968288   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1774173120   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6814795168
 Fermi energy:        -9.7836810842

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1774      0.00000
      3       0.0129      0.00000
      4       0.9088      0.00000
      5       0.9161      0.00000
      6       1.3357      0.00000
      7       1.3625      0.00000
      8       1.3885      0.00000
      9       1.8051      0.00000
     10       2.2318      0.00000
     11       2.2516      0.00000
     12       2.6798      0.00000
     13       2.6822      0.00000
     14       2.7214      0.00000
     15       2.8307      0.00000
     16       2.8536      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
 -2.340  -4.032   0.001   0.005  -0.004
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.004  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.024  -0.231   0.157
 -0.390   0.057   0.004   0.034  -0.023
 -0.024   0.004   0.000   0.002  -0.001
 -0.231   0.034   0.002   0.020  -0.014
  0.157  -0.023  -0.001  -0.014   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.61921    -2.60604     8.77823    -0.82439     1.20885    -7.79542
  Hartree     8.52904     7.75044     9.44729    -0.12039     0.17656    -1.13852
  E(xc)      -5.65240    -5.72273    -5.56887    -0.01118     0.01642    -0.10589
  Local     -18.74075   -14.45778   -23.78988     0.67138    -0.98450     6.34861
  n-local    -5.04033    -4.83315    -5.28463     0.03291    -0.04827     0.31127
  augment     0.23270     0.24415     0.21907     0.00182    -0.00268     0.01728
  Kinetic    17.33886    19.57449    14.70197     0.35517    -0.52091     3.35932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70392    -0.04087    -1.48707     0.10532    -0.15454     0.99666
  in kB      -1.12781    -0.06549    -2.38254     0.16874    -0.24760     1.59682
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.124      -0.065      -2.381       0.168      -0.248       1.599

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+02 -.161E+01 -.153E+02   -.112E+02 0.173E+01 0.164E+02   0.218E+01 -.338E+00 -.320E+01   -.559E-04 0.952E-05 -.225E-04
   -.104E+02 0.161E+01 0.153E+02   0.112E+02 -.173E+01 -.164E+02   -.218E+01 0.338E+00 0.320E+01   0.559E-04 -.952E-05 0.225E-04
 -----------------------------------------------------------------------------------------------
   -.575E-11 -.150E-09 -.841E-11   0.000E+00 0.000E+00 0.000E+00   -.330E-11 -.284E-10 -.130E-11   0.799E-11 0.108E-09 0.898E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76146      5.03699      5.34979         1.425403     -0.221085     -2.091504
      5.23854      4.96301      4.65021        -1.425403      0.221085      2.091504
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169879 eV

  energy  without entropy=       -6.63169879  energy(sigma->0) =       -6.63169879
 d Force =-0.2810091E-05[-0.265E-04, 0.208E-04]  d Energy =-0.8845388E-06-0.193E-05
 d Force =-0.1872347E-05[ 0.183E-03,-0.187E-03]  d Ewald  =-0.1872362E-05 0.153E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: real time      0.1385


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631699  see above
  kinetic energy EKIN   =         0.001716
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.92 K)
  nose potential ES     =        -0.007475
  nose kinetic   EPS    =         0.007102
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630356 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0005: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1327: real time      1.1343


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3459: real time      0.3460

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1080920E-05  (-0.1939027E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.40328E-03    rms(broyden)= 0.40061E-03
  rms(prec ) = 0.49116E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139703
  -Hartree energ DENC   =       -25.72677245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765544
  PAW double counting   =        17.67946906      -17.71937916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775331
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169696 eV

  energy without entropy =       -6.63169696  energy(sigma->0) =       -6.63169696


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8167754E-06  (-0.4711468E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139703
  -Hartree energ DENC   =       -25.72670203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764452
  PAW double counting   =        17.67928039      -17.71919021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169778 eV

  energy without entropy =       -6.63169778  energy(sigma->0) =       -6.63169778


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4037     alpha+bet : -0.0552

 val. band max:       -9.8589069482   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775651325   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6813418157
 Fermi energy:        -9.7836918517

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1776      0.00000
      3       0.0130      0.00000
      4       0.9088      0.00000
      5       0.9158      0.00000
      6       1.3352      0.00000
      7       1.3626      0.00000
      8       1.3884      0.00000
      9       1.8054      0.00000
     10       2.2313      0.00000
     11       2.2513      0.00000
     12       2.6801      0.00000
     13       2.6821      0.00000
     14       2.7211      0.00000
     15       2.8304      0.00000
     16       2.8535      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.024  -0.232   0.156
 -0.390   0.057   0.004   0.034  -0.023
 -0.024   0.004   0.000   0.002  -0.001
 -0.232   0.034   0.002   0.020  -0.014
  0.156  -0.023  -0.001  -0.014   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0976: real time      0.0977
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.54330    -2.60784     8.85593    -0.81279     1.20442    -7.76604
  Hartree     8.51772     7.75018     9.45888    -0.11870     0.17591    -1.13422
  E(xc)      -5.65343    -5.72275    -5.56781    -0.01102     0.01636    -0.10549
  Local     -18.67853   -14.45631   -23.85359     0.66193    -0.98090     6.32468
  n-local    -5.03732    -4.83308    -5.28771     0.03245    -0.04809     0.31009
  augment     0.23286     0.24416     0.21891     0.00180    -0.00267     0.01721
  Kinetic    17.37138    19.57527    14.66870     0.35017    -0.51901     3.34665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69426    -0.04064    -1.49695     0.10383    -0.15397     0.99289
  in kB      -1.11233    -0.06511    -2.39837     0.16636    -0.24669     1.59078
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.109      -0.065      -2.397       0.166      -0.247       1.593

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+02 -.160E+01 -.153E+02   -.111E+02 0.172E+01 0.164E+02   0.216E+01 -.336E+00 -.321E+01   -.617E-04 0.105E-04 -.193E-04
   -.103E+02 0.160E+01 0.153E+02   0.111E+02 -.172E+01 -.164E+02   -.216E+01 0.336E+00 0.321E+01   0.617E-04 -.105E-04 0.193E-04
 -----------------------------------------------------------------------------------------------
   -.134E-10 -.189E-09 -.825E-11   0.000E+00 0.000E+00 0.000E+00   -.486E-12 -.358E-10 0.636E-11   0.135E-10 0.132E-09 0.870E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76316      5.03673      5.35097         1.415226     -0.219532     -2.098551
      5.23684      4.96327      4.64903        -1.415226      0.219532      2.098551
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169778 eV

  energy  without entropy=       -6.63169778  energy(sigma->0) =       -6.63169778
 d Force =-0.3056240E-05[-0.290E-04, 0.229E-04]  d Energy =-0.1007976E-05-0.205E-05
 d Force =-0.2001581E-05[ 0.201E-03,-0.205E-03]  d Ewald  =-0.2001603E-05 0.222E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1376


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631698  see above
  kinetic energy EKIN   =         0.001899
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.04 K)
  nose potential ES     =        -0.010131
  nose kinetic   EPS    =         0.009573
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630357 eV

  maximum distance moved by ions :      0.22E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1329: real time      1.1345


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1231580E-05  (-0.2161579E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Broyden mixing:
  rms(total) = 0.42684E-03    rms(broyden)= 0.42404E-03
  rms(prec ) = 0.51966E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139919
  -Hartree energ DENC   =       -25.72677567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765616
  PAW double counting   =        17.67929822      -17.71920832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169573 eV

  energy without entropy =       -6.63169573  energy(sigma->0) =       -6.63169573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9170651E-06  (-0.5304117E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79139919
  -Hartree energ DENC   =       -25.72667703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764104
  PAW double counting   =        17.67906543      -17.71897513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169665 eV

  energy without entropy =       -6.63169665  energy(sigma->0) =       -6.63169665


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4039     alpha+bet : -0.0552

 val. band max:       -9.8589182832   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1777827977   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6811354855
 Fermi energy:        -9.7837042057

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1778      0.00000
      3       0.0131      0.00000
      4       0.9087      0.00000
      5       0.9156      0.00000
      6       1.3346      0.00000
      7       1.3627      0.00000
      8       1.3882      0.00000
      9       1.8057      0.00000
     10       2.2307      0.00000
     11       2.2510      0.00000
     12       2.6804      0.00000
     13       2.6820      0.00000
     14       2.7207      0.00000
     15       2.8300      0.00000
     16       2.8533      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.334  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.024  -0.233   0.155
 -0.390   0.057   0.004   0.034  -0.023
 -0.024   0.004   0.000   0.002  -0.001
 -0.233   0.034   0.002   0.020  -0.014
  0.155  -0.023  -0.001  -0.014   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0972: real time      0.0972
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.46348    -2.60973     8.93765    -0.80059     1.19963    -7.73420
  Hartree     8.50582     7.74990     9.47107    -0.11692     0.17521    -1.12957
  E(xc)      -5.65451    -5.72277    -5.56669    -0.01085     0.01629    -0.10505
  Local     -18.61308   -14.45476   -23.92059     0.65199    -0.97699     6.29875
  n-local    -5.03415    -4.83301    -5.29095     0.03196    -0.04790     0.30882
  augment     0.23303     0.24416     0.21873     0.00177    -0.00266     0.01714
  Kinetic    17.40558    19.57608    14.63370     0.34490    -0.51694     3.33291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.68410    -0.04039    -1.50734     0.10227    -0.15336     0.98880
  in kB      -1.09605    -0.06471    -2.41503     0.16385    -0.24570     1.58424
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.092      -0.065      -2.413       0.163      -0.246       1.587

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+02 -.159E+01 -.154E+02   -.110E+02 0.171E+01 0.165E+02   0.215E+01 -.333E+00 -.322E+01   -.690E-04 0.116E-04 -.153E-04
   -.103E+02 0.159E+01 0.154E+02   0.110E+02 -.171E+01 -.165E+02   -.215E+01 0.333E+00 0.322E+01   0.690E-04 -.116E-04 0.153E-04
 -----------------------------------------------------------------------------------------------
   -.101E-10 -.217E-09 -.130E-10   0.000E+00 0.000E+00 0.000E+00   -.957E-11 -.493E-10 -.523E-11   0.104E-10 0.148E-09 0.130E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76496      5.03646      5.35221         1.404445     -0.217885     -2.105938
      5.23504      4.96354      4.64779        -1.404445      0.217885      2.105938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169665 eV

  energy  without entropy=       -6.63169665  energy(sigma->0) =       -6.63169665
 d Force =-0.3355486E-05[-0.323E-04, 0.256E-04]  d Energy =-0.1131291E-05-0.222E-05
 d Force =-0.2156731E-05[ 0.224E-03,-0.228E-03]  d Ewald  =-0.2156757E-05 0.267E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.002134
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.76 K)
  nose potential ES     =        -0.013180
  nose kinetic   EPS    =         0.012386
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630357 eV

  maximum distance moved by ions :      0.23E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1343: real time      1.1360


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3436

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1393121E-05  (-0.2446644E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373262 magnetization 

 Broyden mixing:
  rms(total) = 0.45548E-03    rms(broyden)= 0.45252E-03
  rms(prec ) = 0.55428E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140153
  -Hartree energ DENC   =       -25.72678075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765722
  PAW double counting   =        17.67913259      -17.71904272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169434 eV

  energy without entropy =       -6.63169434  energy(sigma->0) =       -6.63169434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1053914E-05  (-0.6041287E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.31210E-03    rms(broyden)= 0.31178E-03
  rms(prec ) = 0.38812E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8458
  2.8458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140153
  -Hartree energ DENC   =       -25.72665645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763826
  PAW double counting   =        17.67886928      -17.71877884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169539 eV

  energy without entropy =       -6.63169539  energy(sigma->0) =       -6.63169539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1181434E-05  (-0.4668302E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.34934E-04    rms(broyden)= 0.34733E-04
  rms(prec ) = 0.75075E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8781
  0.9986  2.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140153
  -Hartree energ DENC   =       -25.72678085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765641
  PAW double counting   =        17.67896860      -17.71887876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169657 eV

  energy without entropy =       -6.63169657  energy(sigma->0) =       -6.63169657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6942807E-06  (-0.8003092E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140153
  -Hartree energ DENC   =       -25.72677299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765481
  PAW double counting   =        17.67893268      -17.71884279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775694
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169727 eV

  energy without entropy =       -6.63169727  energy(sigma->0) =       -6.63169727


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4043     alpha+bet : -0.0552

 val. band max:       -9.8588784697   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1781793497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6806991200
 Fermi energy:        -9.7836674729

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1782      0.00000
      3       0.0129      0.00000
      4       0.9084      0.00000
      5       0.9152      0.00000
      6       1.3344      0.00000
      7       1.3622      0.00000
      8       1.3879      0.00000
      9       1.8055      0.00000
     10       2.2299      0.00000
     11       2.2506      0.00000
     12       2.6798      0.00000
     13       2.6819      0.00000
     14       2.7200      0.00000
     15       2.8301      0.00000
     16       2.8528      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.010  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.010   0.001  -0.333  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.024  -0.233   0.154
 -0.390   0.057   0.004   0.034  -0.023
 -0.024   0.004   0.000   0.002  -0.001
 -0.233   0.034   0.002   0.021  -0.014
  0.154  -0.023  -0.001  -0.014   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0983: real time      0.0983
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.37891    -2.61174     9.02422    -0.78766     1.19438    -7.69943
  Hartree     8.49335     7.74959     9.48382    -0.11505     0.17445    -1.12454
  E(xc)      -5.65544    -5.72281    -5.56577    -0.01071     0.01624    -0.10467
  Local     -18.54399   -14.45312   -23.99130     0.64150    -0.97273     6.27052
  n-local    -5.03083    -4.83292    -5.29435     0.03145    -0.04769     0.30745
  augment     0.23320     0.24416     0.21855     0.00174    -0.00265     0.01707
  Kinetic    17.44124    19.57691    14.59716     0.33941    -0.51471     3.31812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67381    -0.04018    -1.51793     0.10068    -0.15271     0.98452
  in kB      -1.07956    -0.06437    -2.43199     0.16131    -0.24467     1.57737
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.075      -0.064      -2.430       0.161      -0.245       1.581

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+02 -.158E+01 -.154E+02   -.109E+02 0.169E+01 0.165E+02   0.213E+01 -.331E+00 -.323E+01   0.577E-05 0.446E-07 0.532E-05
   -.102E+02 0.158E+01 0.154E+02   0.109E+02 -.169E+01 -.165E+02   -.213E+01 0.331E+00 0.323E+01   -.577E-05 -.447E-07 -.532E-05
 -----------------------------------------------------------------------------------------------
   0.202E-11 0.272E-10 0.177E-11   0.000E+00 0.000E+00 0.000E+00   0.989E-12 0.119E-10 0.550E-11   -.301E-11 -.327E-10 -.105E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76688      5.03616      5.35351         1.393478     -0.216208     -2.113373
      5.23312      4.96384      4.64649        -1.393478      0.216208      2.113373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169727 eV

  energy  without entropy=       -6.63169727  energy(sigma->0) =       -6.63169727
 d Force =-0.2173827E-05[-0.334E-04, 0.291E-04]  d Energy = 0.6194428E-06-0.279E-05
 d Force =-0.2342502E-05[ 0.254E-03,-0.258E-03]  d Ewald  =-0.2342531E-05 0.299E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1376: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.002436
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.27 K)
  nose potential ES     =        -0.016620
  nose kinetic   EPS    =         0.015524
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630357 eV

  maximum distance moved by ions :      0.25E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.7891: real time      1.7910


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3472

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4886196E-06  (-0.2799581E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.50096E-03    rms(broyden)= 0.49831E-03
  rms(prec ) = 0.58758E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140410
  -Hartree energ DENC   =       -25.72675897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765225
  PAW double counting   =        17.67884795      -17.71875794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776990
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169608 eV

  energy without entropy =       -6.63169608  energy(sigma->0) =       -6.63169608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1065248E-05  (-0.7530026E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.34612E-03    rms(broyden)= 0.34581E-03
  rms(prec ) = 0.41168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9017
  2.9017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140410
  -Hartree energ DENC   =       -25.72672761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764739
  PAW double counting   =        17.67875336      -17.71866315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779766
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169715 eV

  energy without entropy =       -6.63169715  energy(sigma->0) =       -6.63169715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0485: real time      0.0488
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7473299E-06  (-0.5201235E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140410
  -Hartree energ DENC   =       -25.72677635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765411
  PAW double counting   =        17.67873351      -17.71864365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169790 eV

  energy without entropy =       -6.63169790  energy(sigma->0) =       -6.63169790


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4025     alpha+bet : -0.0552

 val. band max:       -9.8588780210   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763965463   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6824814747
 Fermi energy:        -9.7836558386

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1764      0.00000
      3       0.0128      0.00000
      4       0.9092      0.00000
      5       0.9160      0.00000
      6       1.3383      0.00000
      7       1.3627      0.00000
      8       1.3894      0.00000
      9       1.8060      0.00000
     10       2.2335      0.00000
     11       2.2535      0.00000
     12       2.6793      0.00000
     13       2.6828      0.00000
     14       2.7219      0.00000
     15       2.8323      0.00000
     16       2.8547      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.024  -0.234   0.152
 -0.390   0.057   0.003   0.034  -0.022
 -0.024   0.003   0.000   0.002  -0.001
 -0.234   0.034   0.002   0.021  -0.013
  0.152  -0.022  -0.001  -0.013   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1363
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0884: real time      0.0884
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0981: real time      0.0981
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.28863    -2.61388     9.11664    -0.77386     1.18858    -7.66109
  Hartree     8.47990     7.74927     9.49758    -0.11303     0.17360    -1.11894
  E(xc)      -5.65665    -5.72284    -5.56453    -0.01052     0.01616    -0.10415
  Local     -18.47001   -14.45136   -24.06703     0.63026    -0.96801     6.23930
  n-local    -5.02725    -4.83284    -5.29801     0.03090    -0.04746     0.30592
  augment     0.23339     0.24417     0.21835     0.00171    -0.00263     0.01698
  Kinetic    17.47983    19.57782    14.55764     0.33347    -0.51221     3.30162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.66240    -0.03991    -1.52961     0.09892    -0.15197     0.97964
  in kB      -1.06129    -0.06394    -2.45071     0.15849    -0.24349     1.56955
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.056      -0.064      -2.448       0.158      -0.244       1.573

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+02 -.156E+01 -.155E+02   -.108E+02 0.168E+01 0.166E+02   0.211E+01 -.328E+00 -.324E+01   -.159E-05 0.919E-06 -.266E-05
   -.101E+02 0.156E+01 0.155E+02   0.108E+02 -.168E+01 -.166E+02   -.211E+01 0.328E+00 0.324E+01   0.159E-05 -.919E-06 0.266E-05
 -----------------------------------------------------------------------------------------------
   -.842E-12 0.175E-11 0.196E-11   0.000E+00 0.000E+00 0.000E+00   0.547E-11 -.968E-11 0.561E-11   0.737E-12 -.193E-11 -.183E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76894      5.03585      5.35490         1.381092     -0.214313     -2.121668
      5.23106      4.96415      4.64510        -1.381092      0.214313      2.121668
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169790 eV

  energy  without entropy=       -6.63169790  energy(sigma->0) =       -6.63169790
 d Force =-0.8310499E-06[-0.385E-04, 0.369E-04]  d Energy = 0.6296773E-06-0.146E-05
 d Force =-0.2566420E-05[ 0.292E-03,-0.297E-03]  d Ewald  =-0.2566460E-05 0.401E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1399: real time      0.1400


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631698  see above
  kinetic energy EKIN   =         0.002824
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.77 K)
  nose potential ES     =        -0.020444
  nose kinetic   EPS    =         0.018962
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630356 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0916: real time      0.0916
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0107
     LOOP+:  cpu time      1.4863: real time      1.4884


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1080: real time      0.1080
    MIXING:  cpu time      0.0913: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2923620E-05  (-0.3271487E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.54211E-03    rms(broyden)= 0.53911E-03
  rms(prec ) = 0.64973E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140693
  -Hartree energ DENC   =       -25.72677348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765482
  PAW double counting   =        17.67871896      -17.71862904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775884
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169423 eV

  energy without entropy =       -6.63169423  energy(sigma->0) =       -6.63169423


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1054234E-05  (-0.7875596E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.36948E-03    rms(broyden)= 0.36915E-03
  rms(prec ) = 0.44969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8638
  2.8638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140693
  -Hartree energ DENC   =       -25.72674408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764971
  PAW double counting   =        17.67862491      -17.71853480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778438
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169528 eV

  energy without entropy =       -6.63169528  energy(sigma->0) =       -6.63169528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0478: real time      0.0479
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1272: real time      0.1273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6620881E-06  (-0.6260061E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79140693
  -Hartree energ DENC   =       -25.72676101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765243
  PAW double counting   =        17.67855530      -17.71846533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169594 eV

  energy without entropy =       -6.63169594  energy(sigma->0) =       -6.63169594


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4027     alpha+bet : -0.0552

 val. band max:       -9.8588853453   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767045158   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6821808295
 Fermi energy:        -9.7836634400

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1767      0.00000
      3       0.0132      0.00000
      4       0.9090      0.00000
      5       0.9152      0.00000
      6       1.3361      0.00000
      7       1.3643      0.00000
      8       1.3891      0.00000
      9       1.8077      0.00000
     10       2.2321      0.00000
     11       2.2526      0.00000
     12       2.6810      0.00000
     13       2.6828      0.00000
     14       2.7206      0.00000
     15       2.8319      0.00000
     16       2.8547      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.023  -0.235   0.151
 -0.390   0.057   0.003   0.035  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.235   0.035   0.002   0.021  -0.013
  0.151  -0.022  -0.001  -0.013   0.009


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1436: real time      0.1437
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0850: real time      0.0850
    FORHAR:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.19159    -2.61618     9.21599    -0.75901     1.18213    -7.61846
  Hartree     8.46543     7.74893     9.51240    -0.11086     0.17266    -1.11272
  E(xc)      -5.65796    -5.72287    -5.56318    -0.01032     0.01607    -0.10357
  Local     -18.39045   -14.44948   -24.14849     0.61816    -0.96275     6.20458
  n-local    -5.02340    -4.83274    -5.30195     0.03030    -0.04721     0.30422
  augment     0.23360     0.24417     0.21814     0.00168    -0.00262     0.01689
  Kinetic    17.52140    19.57882    14.51510     0.32707    -0.50943     3.28324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65005    -0.03960    -1.54225     0.09702    -0.15115     0.97418
  in kB      -1.04150    -0.06345    -2.47096     0.15545    -0.24217     1.56080
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.035      -0.063      -2.468       0.154      -0.243       1.565

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.998E+01 -.155E+01 -.155E+02   -.107E+02 0.166E+01 0.167E+02   0.209E+01 -.325E+00 -.326E+01   -.411E-05 0.147E-05 0.342E-05
   -.998E+01 0.155E+01 0.155E+02   0.107E+02 -.166E+01 -.167E+02   -.209E+01 0.325E+00 0.326E+01   0.411E-05 -.147E-05 -.342E-05
 -----------------------------------------------------------------------------------------------
   -.217E-11 0.134E-11 -.396E-12   0.000E+00 0.000E+00 0.000E+00   -.278E-12 0.588E-11 -.331E-11   0.120E-11 -.302E-12 -.102E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77119      5.03550      5.35638         1.367692     -0.212263     -2.130542
      5.22881      4.96450      4.64362        -1.367692      0.212263      2.130542
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169594 eV

  energy  without entropy=       -6.63169594  energy(sigma->0) =       -6.63169594
 d Force =-0.9615003E-06[-0.449E-04, 0.430E-04]  d Energy =-0.1954627E-05 0.993E-06
 d Force =-0.2834257E-05[ 0.341E-03,-0.347E-03]  d Ewald  =-0.2834306E-05 0.494E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1413: real time      0.1415


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631696  see above
  kinetic energy EKIN   =         0.003323
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.56 K)
  nose potential ES     =        -0.024648
  nose kinetic   EPS    =         0.022670
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630350 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0896: real time      0.0896
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.4887: real time      1.4907


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0703
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3485: real time      0.3487

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3496862E-05  (-0.3876496E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.58656E-03    rms(broyden)= 0.58327E-03
  rms(prec ) = 0.70483E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141009
  -Hartree energ DENC   =       -25.72676817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765480
  PAW double counting   =        17.67855261      -17.71846264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776489
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169178 eV

  energy without entropy =       -6.63169178  energy(sigma->0) =       -6.63169178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3382: real time      0.3383

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1365585E-05  (-0.9442632E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.40061E-03    rms(broyden)= 0.40025E-03
  rms(prec ) = 0.48926E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8704
  2.8704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141009
  -Hartree energ DENC   =       -25.72671418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764588
  PAW double counting   =        17.67840732      -17.71831705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169315 eV

  energy without entropy =       -6.63169315  energy(sigma->0) =       -6.63169315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0272: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1059: real time      0.1059
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3300: real time      0.3302

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1028006E-05  (-0.7449097E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.44487E-04    rms(broyden)= 0.44248E-04
  rms(prec ) = 0.84342E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8744
  1.0010  2.7478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141009
  -Hartree energ DENC   =       -25.72676823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765402
  PAW double counting   =        17.67843695      -17.71834701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776642
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169418 eV

  energy without entropy =       -6.63169418  energy(sigma->0) =       -6.63169418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7273349E-06  (-0.9292123E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141009
  -Hartree energ DENC   =       -25.72676743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765353
  PAW double counting   =        17.67842399      -17.71833403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776747
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169490 eV

  energy without entropy =       -6.63169490  energy(sigma->0) =       -6.63169490


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4036     alpha+bet : -0.0552

 val. band max:       -9.8588837358   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775892668   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6812944689
 Fermi energy:        -9.7836673743

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1776      0.00000
      3       0.0132      0.00000
      4       0.9086      0.00000
      5       0.9146      0.00000
      6       1.3344      0.00000
      7       1.3639      0.00000
      8       1.3883      0.00000
      9       1.8078      0.00000
     10       2.2300      0.00000
     11       2.2513      0.00000
     12       2.6809      0.00000
     13       2.6826      0.00000
     14       2.7194      0.00000
     15       2.8309      0.00000
     16       2.8537      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.023  -0.236   0.149
 -0.390   0.057   0.003   0.035  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.236   0.035   0.002   0.021  -0.013
  0.149  -0.022  -0.001  -0.013   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0870: real time      0.0870
    FORHAR:  cpu time      0.0121: real time      0.0121
    MIXING:  cpu time      0.0985: real time      0.0985
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       2.08658    -2.61867     9.32350    -0.74294     1.17488    -7.57065
  Hartree     8.44977     7.74856     9.52843    -0.10852     0.17160    -1.10573
  E(xc)      -5.65938    -5.72291    -5.56173    -0.01010     0.01597    -0.10292
  Local     -18.30436   -14.44743   -24.23663     0.60508    -0.95685     6.16564
  n-local    -5.01924    -4.83265    -5.30622     0.02966    -0.04692     0.30231
  augment     0.23382     0.24418     0.21791     0.00165    -0.00260     0.01678
  Kinetic    17.56637    19.57988    14.46907     0.32014    -0.50630     3.26262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.63670    -0.03929    -1.55592     0.09496    -0.15022     0.96805
  in kB      -1.02010    -0.06295    -2.49287     0.15214    -0.24068     1.55098
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -1.012      -0.063      -2.489       0.151      -0.241       1.556

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.987E+01 -.153E+01 -.156E+02   -.106E+02 0.164E+01 0.167E+02   0.207E+01 -.321E+00 -.327E+01   0.128E-05 0.669E-06 0.567E-05
   -.987E+01 0.153E+01 0.156E+02   0.106E+02 -.164E+01 -.167E+02   -.207E+01 0.321E+00 0.327E+01   -.128E-05 -.669E-06 -.567E-05
 -----------------------------------------------------------------------------------------------
   0.497E-12 0.464E-12 -.377E-12   0.000E+00 0.000E+00 0.000E+00   0.336E-11 -.933E-12 0.432E-11   -.420E-12 -.488E-12 0.271E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77364      5.03513      5.35798         1.353093     -0.210031     -2.140067
      5.22636      4.96487      4.64202        -1.353093      0.210031      2.140067
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169490 eV

  energy  without entropy=       -6.63169490  energy(sigma->0) =       -6.63169490
 d Force =-0.8265902E-06[-0.527E-04, 0.510E-04]  d Energy =-0.1038025E-05 0.211E-06
 d Force =-0.3155065E-05[ 0.404E-03,-0.411E-03]  d Ewald  =-0.3155135E-05 0.697E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1395: real time      0.1395


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631695  see above
  kinetic energy EKIN   =         0.003967
  kin. lattice  EKIN_LAT=         0.000000  (temperature   46.04 K)
  nose potential ES     =        -0.029222
  nose kinetic   EPS    =         0.026605
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630344 eV

  maximum distance moved by ions :      0.32E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0922: real time      0.0922
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0107: real time      0.0108
     LOOP+:  cpu time      1.8294: real time      1.8313


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3465

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2285446E-05  (-0.4655724E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.64640E-03    rms(broyden)= 0.64297E-03
  rms(prec ) = 0.75910E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141363
  -Hartree energ DENC   =       -25.72676951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765431
  PAW double counting   =        17.67838607      -17.71829605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169189 eV

  energy without entropy =       -6.63169189  energy(sigma->0) =       -6.63169189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1145: real time      0.1145
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1785355E-05  (-0.1229550E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.44513E-03    rms(broyden)= 0.44472E-03
  rms(prec ) = 0.52976E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8884
  2.8884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141363
  -Hartree energ DENC   =       -25.72672771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764732
  PAW double counting   =        17.67834459      -17.71825421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71780372
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169368 eV

  energy without entropy =       -6.63169368  energy(sigma->0) =       -6.63169368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9672502E-06  (-0.8667038E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141363
  -Hartree energ DENC   =       -25.72676744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765309
  PAW double counting   =        17.67829704      -17.71820710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777029
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169464 eV

  energy without entropy =       -6.63169464  energy(sigma->0) =       -6.63169464


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4030     alpha+bet : -0.0552

 val. band max:       -9.8588851474   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769252507   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6819598967
 Fermi energy:        -9.7836650000

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1769      0.00000
      3       0.0132      0.00000
      4       0.9090      0.00000
      5       0.9149      0.00000
      6       1.3359      0.00000
      7       1.3639      0.00000
      8       1.3888      0.00000
      9       1.8080      0.00000
     10       2.2314      0.00000
     11       2.2525      0.00000
     12       2.6810      0.00000
     13       2.6828      0.00000
     14       2.7201      0.00000
     15       2.8315      0.00000
     16       2.8544      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.023  -0.238   0.148
 -0.390   0.057   0.003   0.035  -0.022
 -0.023   0.003   0.000   0.002  -0.001
 -0.238   0.035   0.002   0.021  -0.013
  0.148  -0.022  -0.001  -0.013   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1388: real time      0.1388
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0855: real time      0.0855
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0980: real time      0.0980
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.97223    -2.62139     9.44057    -0.72544     1.16668    -7.51656
  Hartree     8.43274     7.74815     9.54586    -0.10596     0.17040    -1.09783
  E(xc)      -5.66092    -5.72294    -5.56016    -0.00986     0.01586    -0.10219
  Local     -18.21064   -14.44521   -24.33257     0.59082    -0.95017     6.12159
  n-local    -5.01471    -4.83254    -5.31086     0.02896    -0.04659     0.30015
  augment     0.23407     0.24418     0.21766     0.00161    -0.00258     0.01667
  Kinetic    17.61526    19.58104    14.41900     0.31260    -0.50277     3.23932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62223    -0.03895    -1.57075     0.09273    -0.14917     0.96115
  in kB      -0.99692    -0.06240    -2.51661     0.14857    -0.23900     1.53994
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.987      -0.062      -2.513       0.147      -0.240       1.546

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.975E+01 -.151E+01 -.157E+02   -.105E+02 0.162E+01 0.168E+02   0.204E+01 -.317E+00 -.329E+01   -.634E-05 0.175E-05 0.106E-07
   -.975E+01 0.151E+01 0.157E+02   0.105E+02 -.162E+01 -.168E+02   -.204E+01 0.317E+00 0.329E+01   0.634E-05 -.175E-05 -.106E-07
 -----------------------------------------------------------------------------------------------
   -.396E-12 -.164E-11 -.444E-12   0.000E+00 0.000E+00 0.000E+00   -.686E-11 -.266E-11 -.567E-11   0.341E-12 0.136E-11 0.502E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77634      5.03471      5.35972         1.336922     -0.207556     -2.150446
      5.22366      4.96529      4.64028        -1.336922      0.207556      2.150446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169464 eV

  energy  without entropy=       -6.63169464  energy(sigma->0) =       -6.63169464
 d Force =-0.7853459E-06[-0.635E-04, 0.619E-04]  d Energy =-0.2601755E-06-0.525E-06
 d Force =-0.3540064E-05[ 0.486E-03,-0.493E-03]  d Ewald  =-0.3540156E-05 0.913E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1404: real time      0.1404


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631695  see above
  kinetic energy EKIN   =         0.004803
  kin. lattice  EKIN_LAT=         0.000000  (temperature   55.73 K)
  nose potential ES     =        -0.034156
  nose kinetic   EPS    =         0.030711
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630337 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0856: real time      0.0856
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.4854: real time      1.4871


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4759789E-05  (-0.5677429E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.71425E-03    rms(broyden)= 0.71028E-03
  rms(prec ) = 0.85537E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141763
  -Hartree energ DENC   =       -25.72677340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765601
  PAW double counting   =        17.67828594      -17.71819595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168892 eV

  energy without entropy =       -6.63168892  energy(sigma->0) =       -6.63168892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2019438E-05  (-0.1360708E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.48655E-03    rms(broyden)= 0.48611E-03
  rms(prec ) = 0.59161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8627
  2.8627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141763
  -Hartree energ DENC   =       -25.72670776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764509
  PAW double counting   =        17.67818140      -17.71809101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782271
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169094 eV

  energy without entropy =       -6.63169094  energy(sigma->0) =       -6.63169094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1149819E-05  (-0.1083748E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.52374E-04    rms(broyden)= 0.52076E-04
  rms(prec ) = 0.97379E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8736
  1.0012  2.7459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141763
  -Hartree energ DENC   =       -25.72677830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765563
  PAW double counting   =        17.67825998      -17.71817005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776340
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169209 eV

  energy without entropy =       -6.63169209  energy(sigma->0) =       -6.63169209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8641334E-06  (-0.1232689E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79141763
  -Hartree energ DENC   =       -25.72677426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765460
  PAW double counting   =        17.67823204      -17.71814207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776732
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169295 eV

  energy without entropy =       -6.63169295  energy(sigma->0) =       -6.63169295


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4040     alpha+bet : -0.0552

 val. band max:       -9.8588836577   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780049377   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6808787199
 Fermi energy:        -9.7836682099

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1780      0.00000
      3       0.0134      0.00000
      4       0.9085      0.00000
      5       0.9138      0.00000
      6       1.3329      0.00000
      7       1.3644      0.00000
      8       1.3879      0.00000
      9       1.8089      0.00000
     10       2.2287      0.00000
     11       2.2507      0.00000
     12       2.6811      0.00000
     13       2.6831      0.00000
     14       2.7185      0.00000
     15       2.8301      0.00000
     16       2.8536      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
 -2.340  -4.032   0.001   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.007
  0.001   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.007  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.023  -0.239   0.146
 -0.390   0.057   0.003   0.035  -0.021
 -0.023   0.003   0.000   0.002  -0.001
 -0.239   0.035   0.002   0.021  -0.013
  0.146  -0.021  -0.001  -0.013   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0111: real time      0.0116
    MIXING:  cpu time      0.0991: real time      0.0991
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.84697    -2.62436     9.56881    -0.70626     1.15731    -7.45482
  Hartree     8.41406     7.74771     9.56499    -0.10316     0.16903    -1.08881
  E(xc)      -5.66262    -5.72298    -5.55842    -0.00960     0.01573    -0.10135
  Local     -18.10794   -14.44277   -24.43773     0.57520    -0.94253     6.07130
  n-local    -5.00974    -4.83242    -5.31595     0.02820    -0.04622     0.29769
  augment     0.23434     0.24419     0.21739     0.00157    -0.00256     0.01653
  Kinetic    17.66893    19.58232    14.36407     0.30433    -0.49873     3.21269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60627    -0.03856    -1.58708     0.09027    -0.14797     0.95323
  in kB      -0.97135    -0.06178    -2.54279     0.14462    -0.23707     1.52724
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.959      -0.062      -2.538       0.143      -0.238       1.535

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.962E+01 -.149E+01 -.158E+02   -.103E+02 0.160E+01 0.169E+02   0.202E+01 -.313E+00 -.331E+01   -.146E-06 0.921E-06 0.473E-05
   -.962E+01 0.149E+01 0.158E+02   0.103E+02 -.160E+01 -.169E+02   -.202E+01 0.313E+00 0.331E+01   0.146E-06 -.921E-06 -.473E-05
 -----------------------------------------------------------------------------------------------
   -.142E-13 0.311E-12 0.211E-12   0.000E+00 0.000E+00 0.000E+00   0.335E-11 -.322E-11 0.220E-11   -.391E-13 -.356E-12 -.189E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77933      5.03426      5.36161         1.319081     -0.204825     -2.161720
      5.22067      4.96574      4.63839        -1.319081      0.204825      2.161720
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169295 eV

  energy  without entropy=       -6.63169295  energy(sigma->0) =       -6.63169295
 d Force =-0.7251773E-06[-0.767E-04, 0.753E-04]  d Energy =-0.1693648E-05 0.968E-06
 d Force =-0.4002505E-05[ 0.593E-03,-0.601E-03]  d Ewald  =-0.4002632E-05 0.127E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1374: real time      0.1374


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.005893
  kin. lattice  EKIN_LAT=         0.000000  (temperature   68.39 K)
  nose potential ES     =        -0.039435
  nose kinetic   EPS    =         0.034910
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630325 eV

  maximum distance moved by ions :      0.40E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.7903: real time      1.7937


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0911: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time      0.3393: real time      0.3395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3991676E-05  (-0.7004820E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.79420E-03    rms(broyden)= 0.78997E-03
  rms(prec ) = 0.93284E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142219
  -Hartree energ DENC   =       -25.72677612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765611
  PAW double counting   =        17.67816924      -17.71807919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168809 eV

  energy without entropy =       -6.63168809  energy(sigma->0) =       -6.63168809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2768152E-05  (-0.1829100E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.54553E-03    rms(broyden)= 0.54503E-03
  rms(prec ) = 0.64924E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8763
  2.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142219
  -Hartree energ DENC   =       -25.72671968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764633
  PAW double counting   =        17.67820206      -17.71811146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71781672
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169086 eV

  energy without entropy =       -6.63169086  energy(sigma->0) =       -6.63169086


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0985: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1396988E-05  (-0.1300841E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.58074E-04    rms(broyden)= 0.57726E-04
  rms(prec ) = 0.97659E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8687
  1.0090  2.7284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142219
  -Hartree energ DENC   =       -25.72677162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765400
  PAW double counting   =        17.67820765      -17.71811769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169226 eV

  energy without entropy =       -6.63169226  energy(sigma->0) =       -6.63169226


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8060620E-06  (-0.1323443E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142219
  -Hartree energ DENC   =       -25.72676881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765318
  PAW double counting   =        17.67818325      -17.71809324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169307 eV

  energy without entropy =       -6.63169307  energy(sigma->0) =       -6.63169307


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4038     alpha+bet : -0.0552

 val. band max:       -9.8588880347   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1777407791   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6811472557
 Fermi energy:        -9.7836717945

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1777      0.00000
      3       0.0133      0.00000
      4       0.9086      0.00000
      5       0.9139      0.00000
      6       1.3338      0.00000
      7       1.3642      0.00000
      8       1.3880      0.00000
      9       1.8089      0.00000
     10       2.2292      0.00000
     11       2.2512      0.00000
     12       2.6811      0.00000
     13       2.6830      0.00000
     14       2.7187      0.00000
     15       2.8304      0.00000
     16       2.8537      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
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.006
  0.000   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.006  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.022  -0.240   0.143
 -0.390   0.057   0.003   0.035  -0.021
 -0.022   0.003   0.000   0.002  -0.001
 -0.240   0.035   0.002   0.022  -0.013
  0.143  -0.021  -0.001  -0.013   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1352: real time      0.1353
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0984: real time      0.0984
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.70901    -2.62764     9.71005    -0.68514     1.14651    -7.38375
  Hartree     8.39350     7.74722     9.58604    -0.10007     0.16746    -1.07843
  E(xc)      -5.66448    -5.72303    -5.55651    -0.00931     0.01559    -0.10038
  Local     -17.99486   -14.44008   -24.55351     0.55800    -0.93374     6.01342
  n-local    -5.00428    -4.83229    -5.32155     0.02735    -0.04578     0.29485
  augment     0.23464     0.24420     0.21709     0.00152    -0.00254     0.01638
  Kinetic    17.72797    19.58373    14.30363     0.29522    -0.49407     3.18205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.58875    -0.03814    -1.60501     0.08757    -0.14659     0.94415
  in kB      -0.94329    -0.06111    -2.57151     0.14030    -0.23486     1.51269
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.928      -0.061      -2.566       0.138      -0.236       1.522

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.948E+01 -.147E+01 -.159E+02   -.102E+02 0.158E+01 0.170E+02   0.199E+01 -.308E+00 -.332E+01   -.493E-05 0.160E-05 0.386E-05
   -.948E+01 0.147E+01 0.159E+02   0.102E+02 -.158E+01 -.170E+02   -.199E+01 0.308E+00 0.332E+01   0.493E-05 -.160E-05 -.386E-05
 -----------------------------------------------------------------------------------------------
   -.130E-12 -.248E-12 0.245E-12   0.000E+00 0.000E+00 0.000E+00   0.777E-11 0.105E-11 -.331E-11   0.648E-13 0.272E-12 -.245E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78268      5.03374      5.36367         1.299089     -0.201762     -2.174106
      5.21732      4.96626      4.63633        -1.299089      0.201762      2.174106
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169307 eV

  energy  without entropy=       -6.63169307  energy(sigma->0) =       -6.63169307
 d Force =-0.4819417E-06[-0.946E-04, 0.936E-04]  d Energy = 0.1153923E-06-0.597E-06
 d Force =-0.4559026E-05[ 0.732E-03,-0.741E-03]  d Ewald  =-0.4559205E-05 0.179E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1371: real time      0.1371


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.007324
  kin. lattice  EKIN_LAT=         0.000000  (temperature   84.99 K)
  nose potential ES     =        -0.045043
  nose kinetic   EPS    =         0.039102
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630310 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7836: real time      1.7854


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3452

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5967946E-05  (-0.8756990E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.89057E-03    rms(broyden)= 0.88581E-03
  rms(prec ) = 0.10463E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142742
  -Hartree energ DENC   =       -25.72678198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765731
  PAW double counting   =        17.67813802      -17.71804798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168629 eV

  energy without entropy =       -6.63168629  energy(sigma->0) =       -6.63168629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3276418E-05  (-0.2194229E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.60807E-03    rms(broyden)= 0.60752E-03
  rms(prec ) = 0.72389E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8538
  2.8538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142742
  -Hartree energ DENC   =       -25.72669263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764213
  PAW double counting   =        17.67815100      -17.71806024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784368
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168957 eV

  energy without entropy =       -6.63168957  energy(sigma->0) =       -6.63168957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1648379E-05  (-0.1597561E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.61173E-04    rms(broyden)= 0.60766E-04
  rms(prec ) = 0.10615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8690
  1.0086  2.7294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142742
  -Hartree energ DENC   =       -25.72678260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765568
  PAW double counting   =        17.67829629      -17.71820637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776806
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169122 eV

  energy without entropy =       -6.63169122  energy(sigma->0) =       -6.63169122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9222254E-06  (-0.1564658E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79142742
  -Hartree energ DENC   =       -25.72677643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765432
  PAW double counting   =        17.67824908      -17.71815908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777387
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169214 eV

  energy without entropy =       -6.63169214  energy(sigma->0) =       -6.63169214


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4038     alpha+bet : -0.0552

 val. band max:       -9.8588869336   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778303769   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6810565567
 Fermi energy:        -9.7836698102

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1778      0.00000
      3       0.0135      0.00000
      4       0.9085      0.00000
      5       0.9134      0.00000
      6       1.3330      0.00000
      7       1.3648      0.00000
      8       1.3880      0.00000
      9       1.8099      0.00000
     10       2.2286      0.00000
     11       2.2510      0.00000
     12       2.6812      0.00000
     13       2.6836      0.00000
     14       2.7181      0.00000
     15       2.8302      0.00000
     16       2.8539      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
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.006
  0.000   0.001  -0.342   0.001  -0.001
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.006  -0.001  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.022  -0.242   0.141
 -0.390   0.057   0.003   0.035  -0.021
 -0.022   0.003   0.000   0.002  -0.001
 -0.242   0.035   0.002   0.022  -0.013
  0.141  -0.021  -0.001  -0.013   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1367
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0988: real time      0.0988
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.55636    -2.63127     9.86634    -0.66176     1.13395    -7.30123
  Hartree     8.37074     7.74668     9.60934    -0.09666     0.16562    -1.06637
  E(xc)      -5.66654    -5.72308    -5.55440    -0.00900     0.01541    -0.09926
  Local     -17.86973   -14.43710   -24.68162     0.53895    -0.92351     5.94621
  n-local    -4.99823    -4.83215    -5.32775     0.02642    -0.04528     0.29156
  augment     0.23498     0.24421     0.21675     0.00147    -0.00251     0.01620
  Kinetic    17.79331    19.58529    14.23673     0.28515    -0.48866     3.14649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56936    -0.03768    -1.62486     0.08457    -0.14499     0.93359
  in kB      -0.91222    -0.06036    -2.60331     0.13550    -0.23229     1.49578
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.893      -0.060      -2.596       0.133      -0.234       1.507

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.931E+01 -.145E+01 -.160E+02   -.999E+01 0.155E+01 0.171E+02   0.195E+01 -.303E+00 -.335E+01   -.556E-05 0.169E-05 0.236E-05
   -.931E+01 0.145E+01 0.160E+02   0.999E+01 -.155E+01 -.171E+02   -.195E+01 0.303E+00 0.335E+01   0.556E-05 -.169E-05 -.236E-05
 -----------------------------------------------------------------------------------------------
   -.782E-13 -.298E-12 -.190E-12   0.000E+00 0.000E+00 0.000E+00   -.115E-11 0.101E-11 -.225E-11   0.788E-13 0.352E-12 0.118E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78645      5.03317      5.36595         1.276602     -0.198316     -2.187735
      5.21355      4.96683      4.63405        -1.276602      0.198316      2.187735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169214 eV

  energy  without entropy=       -6.63169214  energy(sigma->0) =       -6.63169214
 d Force =-0.4548091E-06[-0.118E-03, 0.117E-03]  d Energy =-0.9269848E-06 0.472E-06
 d Force =-0.5228959E-05[ 0.916E-03,-0.926E-03]  d Ewald  =-0.5229216E-05 0.257E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1373: real time      0.1373


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631692  see above
  kinetic energy EKIN   =         0.009211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  106.89 K)
  nose potential ES     =        -0.050956
  nose kinetic   EPS    =         0.043147
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630290 eV

  maximum distance moved by ions :      0.50E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7913: real time      1.7932


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0488: real time      0.0491
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3465

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7871323E-05  (-0.1107141E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373255 magnetization 

 Broyden mixing:
  rms(total) = 0.10020E-02    rms(broyden)= 0.99666E-03
  rms(prec ) = 0.11774E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72678650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765884
  PAW double counting   =        17.67816177      -17.71807169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776565
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168334 eV

  energy without entropy =       -6.63168334  energy(sigma->0) =       -6.63168334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0978: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4270060E-05  (-0.2780300E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.68401E-03    rms(broyden)= 0.68338E-03
  rms(prec ) = 0.81416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8476
  2.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72667890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764032
  PAW double counting   =        17.67826690      -17.71817590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71785993
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168761 eV

  energy without entropy =       -6.63168761  energy(sigma->0) =       -6.63168761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2127347E-05  (-0.2013041E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.67518E-04    rms(broyden)= 0.67050E-04
  rms(prec ) = 0.11829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8690
  1.0077  2.7302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72678935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765698
  PAW double counting   =        17.67847382      -17.71838391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71776717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168974 eV

  energy without entropy =       -6.63168974  energy(sigma->0) =       -6.63168974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1030
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1078301E-05  (-0.1900560E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.40950E-04    rms(broyden)= 0.40915E-04
  rms(prec ) = 0.91271E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2080
  1.0107  3.1377  2.4756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72678279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765548
  PAW double counting   =        17.67841085      -17.71832085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169082 eV

  energy without entropy =       -6.63169082  energy(sigma->0) =       -6.63169082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0999: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2424636E-05  (-0.1159439E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.11711E-04    rms(broyden)= 0.11706E-04
  rms(prec ) = 0.39124E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1033
  3.4631  2.6903  0.9984  1.2612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72677635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765321
  PAW double counting   =        17.67828989      -17.71819979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169325 eV

  energy without entropy =       -6.63169325  energy(sigma->0) =       -6.63169325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      0.3342: real time      0.3342

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1861585E-05  (-0.5725258E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.11226E-04    rms(broyden)= 0.11226E-04
  rms(prec ) = 0.24013E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4818
  4.8015  3.0263  2.5891  0.9758  1.0160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72676868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765102
  PAW double counting   =        17.67828815      -17.71819804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778745
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169511 eV

  energy without entropy =       -6.63169511  energy(sigma->0) =       -6.63169511


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0485: real time      0.0489
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3268

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1260033E-05  (-0.4407738E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.45774E-05    rms(broyden)= 0.45773E-05
  rms(prec ) = 0.97957E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9495
  6.7856  1.0038  0.9903  3.6043  2.7592  2.5538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72676041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764910
  PAW double counting   =        17.67832504      -17.71823495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779503
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169637 eV

  energy without entropy =       -6.63169637  energy(sigma->0) =       -6.63169637


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4784536E-06  (-0.1888203E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79143345
  -Hartree energ DENC   =       -25.72675525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764815
  PAW double counting   =        17.67829775      -17.71820764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779973
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169685 eV

  energy without entropy =       -6.63169685  energy(sigma->0) =       -6.63169685


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3988     alpha+bet : -0.0552

 val. band max:       -9.8588998670   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1727297639   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6861701031
 Fermi energy:        -9.7836496791

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1727      0.00000
      3       0.0117      0.00000
      4       0.9107      0.00000
      5       0.9201      0.00000
      6       1.3480      0.00000
      7       1.3596      0.00000
      8       1.3945      0.00000
      9       1.7982      0.00000
     10       2.2504      0.00000
     11       2.2628      0.00000
     12       2.6709      0.00000
     13       2.6847      0.00000
     14       2.7329      0.00000
     15       2.8362      0.00000
     16       2.8594      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
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.006
  0.000   0.001  -0.342   0.001  -0.000
  0.005   0.011   0.001  -0.333  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.021  -0.243   0.138
 -0.390   0.057   0.003   0.036  -0.020
 -0.021   0.003   0.000   0.002  -0.001
 -0.243   0.036   0.002   0.022  -0.013
  0.138  -0.020  -0.001  -0.013   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.1015: real time      0.1015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.38680    -2.63531    10.03994    -0.63578     1.11925    -7.20465
  Hartree     8.34552     7.74608     9.63516    -0.09287     0.16348    -1.05228
  E(xc)      -5.66884    -5.72312    -5.55204    -0.00864     0.01521    -0.09794
  Local     -17.73079   -14.43379   -24.82386     0.51780    -0.91154     5.86758
  n-local    -4.99150    -4.83199    -5.33464     0.02538    -0.04470     0.28770
  augment     0.23536     0.24422     0.21637     0.00141    -0.00248     0.01599
  Kinetic    17.86572    19.58700    14.16258     0.27397    -0.48234     3.10494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54799    -0.03716    -1.64674     0.08127    -0.14312     0.92133
  in kB      -0.87797    -0.05954    -2.63837     0.13022    -0.22930     1.47613
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.854      -0.059      -2.630       0.127      -0.231       1.490

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.913E+01 -.142E+01 -.161E+02   -.979E+01 0.152E+01 0.172E+02   0.191E+01 -.297E+00 -.337E+01   -.159E-05 0.335E-06 -.349E-06
   -.913E+01 0.142E+01 0.161E+02   0.979E+01 -.152E+01 -.172E+02   -.191E+01 0.297E+00 0.337E+01   0.159E-05 -.335E-06 0.349E-06
 -----------------------------------------------------------------------------------------------
   -.995E-13 0.231E-13 0.359E-12   0.000E+00 0.000E+00 0.000E+00   0.548E-11 -.888E-11 0.217E-11   0.136E-12 -.270E-13 -.260E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79071      5.03251      5.36846         1.251137     -0.194415     -2.202779
      5.20929      4.96749      4.63154        -1.251137      0.194415      2.202779
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169685 eV

  energy  without entropy=       -6.63169685  energy(sigma->0) =       -6.63169685
 d Force =-0.4813832E-06[-0.149E-03, 0.148E-03]  d Energy = 0.4706868E-05-0.519E-05
 d Force =-0.6034886E-05[ 0.116E-02,-0.117E-02]  d Ewald  =-0.6035265E-05 0.379E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631697  see above
  kinetic energy EKIN   =         0.011707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  135.86 K)
  nose potential ES     =        -0.057141
  nose kinetic   EPS    =         0.046863
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630268 eV

  maximum distance moved by ions :      0.56E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      3.1131: real time      3.1167


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1272661E-04  (-0.1413441E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373253 magnetization 

 Broyden mixing:
  rms(total) = 0.11393E-02    rms(broyden)= 0.11333E-02
  rms(prec ) = 0.13359E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144045
  -Hartree energ DENC   =       -25.72677381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765613
  PAW double counting   =        17.67829907      -17.71820895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168364 eV

  energy without entropy =       -6.63168364  energy(sigma->0) =       -6.63168364


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0491: real time      0.0491
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1052
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3336: real time      0.3337

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5882397E-05  (-0.3388163E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.77325E-03    rms(broyden)= 0.77255E-03
  rms(prec ) = 0.91708E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8407
  2.8407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144045
  -Hartree energ DENC   =       -25.72672538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764799
  PAW double counting   =        17.67878547      -17.71869439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168952 eV

  energy without entropy =       -6.63168952  energy(sigma->0) =       -6.63168952


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3317: real time      0.3318

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1658173E-05  (-0.2770571E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.74889E-04    rms(broyden)= 0.74355E-04
  rms(prec ) = 0.12091E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  1.0081  2.7304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144045
  -Hartree energ DENC   =       -25.72677805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765276
  PAW double counting   =        17.67870976      -17.71861974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778279
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169118 eV

  energy without entropy =       -6.63169118  energy(sigma->0) =       -6.63169118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8373673E-06  (-0.2643315E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144045
  -Hartree energ DENC   =       -25.72677587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765234
  PAW double counting   =        17.67866640      -17.71857633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778545
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169202 eV

  energy without entropy =       -6.63169202  energy(sigma->0) =       -6.63169202


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:       -9.8588927247   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736329880   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6852597366
 Fermi energy:        -9.7836388650

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1736      0.00000
      3       0.0141      0.00000
      4       0.9100      0.00000
      5       0.9136      0.00000
      6       1.3371      0.00000
      7       1.3717      0.00000
      8       1.3922      0.00000
      9       1.8154      0.00000
     10       2.2357      0.00000
     11       2.2567      0.00000
     12       2.6828      0.00000
     13       2.6869      0.00000
     14       2.7198      0.00000
     15       2.8364      0.00000
     16       2.8601      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
 -2.340  -4.032   0.000   0.005  -0.003
 -4.032  -6.861   0.001   0.011  -0.006
  0.000   0.001  -0.342   0.001  -0.000
  0.005   0.011   0.001  -0.333  -0.005
 -0.003  -0.006  -0.000  -0.005  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.021  -0.245   0.135
 -0.390   0.057   0.003   0.036  -0.020
 -0.021   0.003   0.000   0.002  -0.001
 -0.245   0.036   0.002   0.023  -0.012
  0.135  -0.020  -0.001  -0.012   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0985: real time      0.0986
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       1.19798    -2.63981    10.23326    -0.60684     1.10189    -7.09073
  Hartree     8.31733     7.74541     9.66404    -0.08863     0.16094    -1.03562
  E(xc)      -5.67138    -5.72319    -5.54945    -0.00825     0.01498    -0.09640
  Local     -17.57596   -14.43011   -24.98240     0.49422    -0.89740     5.77477
  n-local    -4.98402    -4.83181    -5.34230     0.02422    -0.04400     0.28315
  augment     0.23579     0.24423     0.21595     0.00135    -0.00244     0.01573
  Kinetic    17.94670    19.58894    14.07969     0.26147    -0.47485     3.05575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52382    -0.03658    -1.67147     0.07754    -0.14089     0.90665
  in kB      -0.83925    -0.05861    -2.67800     0.12424    -0.22573     1.45262
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.18 kB
  Total+kin.    -0.808      -0.058      -2.668       0.119      -0.228       1.471

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.892E+01 -.139E+01 -.162E+02   -.956E+01 0.149E+01 0.174E+02   0.187E+01 -.290E+00 -.339E+01   -.145E-04 0.276E-05 -.331E-05
   -.892E+01 0.139E+01 0.162E+02   0.956E+01 -.149E+01 -.174E+02   -.187E+01 0.290E+00 0.339E+01   0.145E-04 -.276E-05 0.331E-05
 -----------------------------------------------------------------------------------------------
   0.810E-12 0.646E-13 -.611E-12   0.000E+00 0.000E+00 0.000E+00   -.207E-11 -.327E-11 0.219E-11   -.852E-12 -.182E-12 0.357E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79556      5.03177      5.37124         1.222132     -0.189973     -2.219433
      5.20444      4.96823      4.62876        -1.222132      0.189973      2.219433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169202 eV

  energy  without entropy=       -6.63169202  energy(sigma->0) =       -6.63169202
 d Force =-0.7360869E-06[-0.191E-03, 0.190E-03]  d Energy =-0.4827130E-05 0.409E-05
 d Force =-0.7001768E-05[ 0.148E-02,-0.149E-02]  d Ewald  =-0.7002330E-05 0.562E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631692  see above
  kinetic energy EKIN   =         0.015014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  174.22 K)
  nose potential ES     =        -0.063559
  nose kinetic   EPS    =         0.050008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630229 eV

  maximum distance moved by ions :      0.64E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.452
    WAVPRE:  cpu time      0.0861: real time      0.0861
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.8024: real time      1.8044


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1082: real time      0.1083
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3530: real time      0.3531

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2621852E-04  (-0.1259554E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.54236E-04    rms(broyden)= 0.54213E-04
  rms(prec ) = 0.17224E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144861
  -Hartree energ DENC   =       -25.72685815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768160
  PAW double counting   =        17.67900578      -17.71891571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71771352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166496 eV

  energy without entropy =       -6.63166496  energy(sigma->0) =       -6.63166496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3340

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5839616E-05  (-0.2691584E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.41643E-04    rms(broyden)= 0.41642E-04
  rms(prec ) = 0.14741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1967
  1.1967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144861
  -Hartree energ DENC   =       -25.72671817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765731
  PAW double counting   =        17.67885075      -17.71876009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71783565
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167080 eV

  energy without entropy =       -6.63167080  energy(sigma->0) =       -6.63167080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1098: real time      0.1098
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3347: real time      0.3348

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1178114E-04  (-0.3663610E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.22121E-04    rms(broyden)= 0.22121E-04
  rms(prec ) = 0.92691E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2478
  0.9588  3.5369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144861
  -Hartree energ DENC   =       -25.72683778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766833
  PAW double counting   =        17.67918696      -17.71909698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168258 eV

  energy without entropy =       -6.63168258  energy(sigma->0) =       -6.63168258


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3320

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9138662E-05  (-0.6055820E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373269 magnetization 

 Broyden mixing:
  rms(total) = 0.20419E-04    rms(broyden)= 0.20419E-04
  rms(prec ) = 0.40995E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3096
  6.1793  1.0017  2.7477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144861
  -Hartree energ DENC   =       -25.72690779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767300
  PAW double counting   =        17.67936351      -17.71927399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71768149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169172 eV

  energy without entropy =       -6.63169172  energy(sigma->0) =       -6.63169172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0518
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1092
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3398: real time      0.3399

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2525465E-05  (-0.8414546E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.63702E-05    rms(broyden)= 0.63701E-05
  rms(prec ) = 0.13992E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9861
  6.9724  2.8970  1.0376  1.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144861
  -Hartree energ DENC   =       -25.72671326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764144
  PAW double counting   =        17.67885896      -17.71876837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71784805
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169425 eV

  energy without entropy =       -6.63169425  energy(sigma->0) =       -6.63169425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1297: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3993963E-06  (-0.2702194E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79144861
  -Hartree energ DENC   =       -25.72673611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764461
  PAW double counting   =        17.67895145      -17.71886109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71782855
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169465 eV

  energy without entropy =       -6.63169465  energy(sigma->0) =       -6.63169465


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4021     alpha+bet : -0.0552

 val. band max:       -9.8589142740   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1754684488   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6834458251
 Fermi energy:        -9.7836837488

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1755      0.00000
      3       0.0111      0.00000
      4       0.9100      0.00000
      5       0.9219      0.00000
      6       1.3423      0.00000
      7       1.3578      0.00000
      8       1.3897      0.00000
      9       1.7909      0.00000
     10       2.2453      0.00000
     11       2.2583      0.00000
     12       2.6660      0.00000
     13       2.6847      0.00000
     14       2.7362      0.00000
     15       2.8262      0.00000
     16       2.8561      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
 -2.340  -4.032   0.000   0.006  -0.003
 -4.032  -6.861   0.001   0.011  -0.006
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.011   0.001  -0.332  -0.005
 -0.003  -0.006  -0.000  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.020  -0.247   0.131
 -0.390   0.057   0.003   0.036  -0.019
 -0.020   0.003   0.000   0.002  -0.001
 -0.247   0.036   0.002   0.023  -0.012
  0.131  -0.019  -0.001  -0.012   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.1000: real time      0.1000
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.98748    -2.64482    10.44879    -0.57457     1.08126    -6.95544
  Hartree     8.28601     7.74466     9.69610    -0.08393     0.15793    -1.01589
  E(xc)      -5.67422    -5.72325    -5.54652    -0.00781     0.01470    -0.09455
  Local     -17.40347   -14.42600   -25.15901     0.46795    -0.88060     5.66463
  n-local    -4.97568    -4.83161    -5.35086     0.02293    -0.04318     0.27775
  augment     0.23627     0.24424     0.21546     0.00127    -0.00240     0.01543
  Kinetic    18.03661    19.59109    13.98763     0.24760    -0.46597     2.99755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49726    -0.03594    -1.69867     0.07345    -0.13827     0.88947
  in kB      -0.79669    -0.05758    -2.72156     0.11768    -0.22153     1.42510
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.756      -0.057      -2.709       0.111      -0.225       1.448

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.867E+01 -.135E+01 -.163E+02   -.930E+01 0.145E+01 0.175E+02   0.182E+01 -.283E+00 -.342E+01   -.468E-05 0.986E-06 0.906E-05
   -.867E+01 0.135E+01 0.163E+02   0.930E+01 -.145E+01 -.175E+02   -.182E+01 0.283E+00 0.342E+01   0.468E-05 -.986E-06 -.906E-05
 -----------------------------------------------------------------------------------------------
   -.203E-12 -.488E-14 0.306E-12   0.000E+00 0.000E+00 0.000E+00   0.551E-11 0.971E-14 0.221E-11   0.186E-12 -.120E-13 -.203E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80111      5.03092      5.37431         1.188958     -0.184891     -2.237832
      5.19889      4.96908      4.62569        -1.188958      0.184891      2.237832
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169465 eV

  energy  without entropy=       -6.63169465  energy(sigma->0) =       -6.63169465
 d Force =-0.1208611E-05[-0.246E-03, 0.244E-03]  d Energy = 0.2628390E-05-0.384E-05
 d Force =-0.8154972E-05[ 0.191E-02,-0.192E-02]  d Ewald  =-0.8155815E-05 0.844E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1400: real time      0.1400


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631695  see above
  kinetic energy EKIN   =         0.019385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.95 K)
  nose potential ES     =        -0.070153
  nose kinetic   EPS    =         0.052275
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630188 eV

  maximum distance moved by ions :      0.73E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.467
    WAVPRE:  cpu time      0.0863: real time      0.0863
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      2.4993: real time      2.5014


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.1031: real time      0.1033
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2233740E-04  (-0.5389138E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373277 magnetization 

 Broyden mixing:
  rms(total) = 0.44705E-04    rms(broyden)= 0.44638E-04
  rms(prec ) = 0.13844E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145813
  -Hartree energ DENC   =       -25.72677755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766646
  PAW double counting   =        17.68010147      -17.72001205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71779479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167191 eV

  energy without entropy =       -6.63167191  energy(sigma->0) =       -6.63167191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3389

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3989174E-05  (-0.3790059E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.34563E-04    rms(broyden)= 0.34557E-04
  rms(prec ) = 0.11809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0509
  1.0509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145813
  -Hartree energ DENC   =       -25.72691525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768442
  PAW double counting   =        17.68017772      -17.72008859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71767875
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167590 eV

  energy without entropy =       -6.63167590  energy(sigma->0) =       -6.63167590


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0518
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1103: real time      0.1103
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3352: real time      0.3352

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6858140E-05  (-0.1460046E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.19859E-04    rms(broyden)= 0.19859E-04
  rms(prec ) = 0.80601E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1955
  0.9642  3.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145813
  -Hartree energ DENC   =       -25.72679386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766062
  PAW double counting   =        17.67974479      -17.71965467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168276 eV

  energy without entropy =       -6.63168276  energy(sigma->0) =       -6.63168276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1106
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3346: real time      0.3348

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7869936E-05  (-0.4678472E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.17907E-04    rms(broyden)= 0.17907E-04
  rms(prec ) = 0.33992E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1883
  5.8774  1.0169  2.6707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145813
  -Hartree energ DENC   =       -25.72665725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763329
  PAW double counting   =        17.67931581      -17.71922463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169063 eV

  energy without entropy =       -6.63169063  energy(sigma->0) =       -6.63169063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0519
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3353: real time      0.3354

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1921856E-05  (-0.6434963E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Broyden mixing:
  rms(total) = 0.71365E-05    rms(broyden)= 0.71364E-05
  rms(prec ) = 0.13549E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8335
  6.6612  0.9596  0.9596  2.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145813
  -Hartree energ DENC   =       -25.72684783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766082
  PAW double counting   =        17.67997128      -17.71988172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71773965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169255 eV

  energy without entropy =       -6.63169255  energy(sigma->0) =       -6.63169255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1301: real time      0.1302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2755155E-06  (-0.1435758E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79145813
  -Hartree energ DENC   =       -25.72681183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07765540
  PAW double counting   =        17.67987057      -17.71978072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71777080
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63169282 eV

  energy without entropy =       -6.63169282  energy(sigma->0) =       -6.63169282


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.4021     alpha+bet : -0.0552

 val. band max:       -9.8588854001   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750397756   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6838456245
 Fermi energy:        -9.7835647153

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1750      0.00000
      3       0.0136      0.00000
      4       0.9097      0.00000
      5       0.9128      0.00000
      6       1.3228      0.00000
      7       1.3724      0.00000
      8       1.3963      0.00000
      9       1.7974      0.00000
     10       2.2522      0.00000
     11       2.2591      0.00000
     12       2.6799      0.00000
     13       2.6825      0.00000
     14       2.7216      0.00000
     15       2.8143      0.00000
     16       2.8714      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
 -2.340  -4.032   0.000   0.006  -0.003
 -4.032  -6.861   0.001   0.011  -0.006
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.011   0.001  -0.332  -0.005
 -0.003  -0.006  -0.000  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.020  -0.249   0.127
 -0.390   0.057   0.003   0.037  -0.019
 -0.020   0.003   0.000   0.002  -0.001
 -0.249   0.037   0.002   0.023  -0.012
  0.127  -0.019  -0.001  -0.012   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1399: real time      0.1399
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.1004: real time      0.1005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.75303    -2.65041    10.68884    -0.53861     1.05660    -6.79384
  Hartree     8.25105     7.74382     9.73187    -0.07867     0.15432    -0.99228
  E(xc)      -5.67740    -5.72334    -5.54328    -0.00732     0.01436    -0.09235
  Local     -17.21128   -14.42141   -25.35577     0.43866    -0.86051     5.53301
  n-local    -4.96638    -4.83139    -5.36037     0.02150    -0.04220     0.27130
  augment     0.23680     0.24425     0.21492     0.00120    -0.00234     0.01507
  Kinetic    18.13694    19.59345    13.88486     0.23209    -0.45534     2.92788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.46750    -0.03528    -1.72919     0.06884    -0.13511     0.86878
  in kB      -0.74903    -0.05652    -2.77048     0.11030    -0.21647     1.39194
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.17 kB
  Total+kin.    -0.695      -0.055      -2.755       0.102      -0.221       1.421

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.840E+01 -.131E+01 -.165E+02   -.901E+01 0.140E+01 0.177E+02   0.176E+01 -.274E+00 -.345E+01   0.788E-05 -.146E-05 -.147E-04
   -.840E+01 0.131E+01 0.165E+02   0.901E+01 -.140E+01 -.177E+02   -.176E+01 0.274E+00 0.345E+01   -.788E-05 0.146E-05 0.147E-04
 -----------------------------------------------------------------------------------------------
   0.503E-12 -.162E-13 -.107E-11   0.000E+00 0.000E+00 0.000E+00   0.458E-11 0.107E-11 0.340E-11   -.478E-12 0.193E-13 0.711E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80747      5.02994      5.37771         1.150868     -0.179053     -2.258123
      5.19253      4.97006      4.62229        -1.150868      0.179053      2.258123
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63169282 eV

  energy  without entropy=       -6.63169282  energy(sigma->0) =       -6.63169282
 d Force =-0.1814622E-05[-0.319E-03, 0.315E-03]  d Energy =-0.1822175E-05 0.755E-08
 d Force =-0.9516234E-05[ 0.247E-02,-0.249E-02]  d Ewald  =-0.9517517E-05 0.128E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1408: real time      0.1408


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631693  see above
  kinetic energy EKIN   =         0.025129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.61 K)
  nose potential ES     =        -0.076853
  nose kinetic   EPS    =         0.053282
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630135 eV

  maximum distance moved by ions :      0.83E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.436 BETA=-1.476
    WAVPRE:  cpu time      0.0889: real time      0.0889
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0107
     LOOP+:  cpu time      2.5026: real time      2.5050


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0704: real time      0.0705
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0309: real time      0.0312
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1097: real time      0.1097
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3562: real time      0.3565

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7879744E-05  (-0.1780588E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.20079E-04    rms(broyden)= 0.20030E-04
  rms(prec ) = 0.54920E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146922
  -Hartree energ DENC   =       -25.72654207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761857
  PAW double counting   =        17.67997796      -17.71988547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71800931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168467 eV

  energy without entropy =       -6.63168467  energy(sigma->0) =       -6.63168467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1221671E-05  (-0.1042477E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Broyden mixing:
  rms(total) = 0.26343E-04    rms(broyden)= 0.26339E-04
  rms(prec ) = 0.53414E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2889
  0.2889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146922
  -Hartree energ DENC   =       -25.72643906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07760218
  PAW double counting   =        17.68001222      -17.71991989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71809699
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168589 eV

  energy without entropy =       -6.63168589  energy(sigma->0) =       -6.63168589


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1337: real time      0.1338

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5029883E-06  (-0.1995879E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0373271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79146922
  -Hartree energ DENC   =       -25.72651832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07761369
  PAW double counting   =        17.68021317      -17.72012137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71802921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168639 eV

  energy without entropy =       -6.63168639  energy(sigma->0) =       -6.63168639


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1656       2 -41.1656
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:       -9.8590146060   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785425009   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6804721051
 Fermi energy:        -9.7837432774

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1785      0.00000
      3       0.0143      0.00000
      4       0.9050      0.00000
      5       0.9091      0.00000
      6       1.3203      0.00000
      7       1.3791      0.00000
      8       1.3859      0.00000
      9       1.8188      0.00000
     10       2.2206      0.00000
     11       2.2486      0.00000
     12       2.6782      0.00000
     13       2.6866      0.00000
     14       2.7113      0.00000
     15       2.8275      0.00000
     16       2.8629      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
 -2.340  -4.032   0.000   0.006  -0.003
 -4.032  -6.861   0.001   0.011  -0.005
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.011   0.001  -0.332  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.019  -0.252   0.122
 -0.390   0.057   0.003   0.037  -0.018
 -0.019   0.003   0.000   0.002  -0.001
 -0.252   0.037   0.002   0.024  -0.012
  0.122  -0.018  -0.001  -0.012   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1402: real time      0.1402
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0976: real time      0.0976
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.49283    -2.65662    10.95526    -0.49869     1.02699    -6.60004
  Hartree     8.21230     7.74293     9.77164    -0.07284     0.15000    -0.96398
  E(xc)      -5.68086    -5.72337    -5.53965    -0.00678     0.01396    -0.08972
  Local     -16.99802   -14.41635   -25.57425     0.40615    -0.83641     5.37520
  n-local    -4.95610    -4.83116    -5.37096     0.01990    -0.04102     0.26357
  augment     0.23738     0.24426     0.21432     0.00110    -0.00228     0.01464
  Kinetic    18.24844    19.59624    13.77090     0.21489    -0.44258     2.84436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43428    -0.03432    -1.76300     0.06373    -0.13133     0.84403
  in kB      -0.69580    -0.05499    -2.82464     0.10211    -0.21042     1.35228
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.16 kB
  Total+kin.    -0.625      -0.053      -2.806       0.091      -0.216       1.389

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.808E+01 -.126E+01 -.166E+02   -.866E+01 0.135E+01 0.178E+02   0.169E+01 -.264E+00 -.349E+01   -.201E-04 0.352E-05 0.808E-04
   -.808E+01 0.126E+01 0.166E+02   0.866E+01 -.135E+01 -.178E+02   -.169E+01 0.264E+00 0.349E+01   0.201E-04 -.352E-05 -.808E-04
 -----------------------------------------------------------------------------------------------
   -.157E-11 0.235E-13 0.262E-11   0.000E+00 0.000E+00 0.000E+00   -.226E-11 0.108E-11 0.587E-11   0.125E-11 -.204E-13 -.202E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81479      5.02882      5.38144         1.107121     -0.172345     -2.280506
      5.18521      4.97118      4.61856        -1.107121      0.172345      2.280506
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168639 eV

  energy  without entropy=       -6.63168639  energy(sigma->0) =       -6.63168639
 d Force =-0.2509909E-05[-0.414E-03, 0.409E-03]  d Energy =-0.6430600E-05 0.392E-05
 d Force =-0.1109577E-04[ 0.321E-02,-0.323E-02]  d Ewald  =-0.1109772E-04 0.195E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631686  see above
  kinetic energy EKIN   =         0.032583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.11 K)
  nose potential ES     =        -0.083563
  nose kinetic   EPS    =         0.052592
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630074 eV

  maximum distance moved by ions :      0.94E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.434 BETA=-1.477
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.4847: real time      1.4865


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1114
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3549: real time      0.3551

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3585527E-05  (-0.1459951E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373258 magnetization 

 Broyden mixing:
  rms(total) = 0.11216E-03    rms(broyden)= 0.11213E-03
  rms(prec ) = 0.14596E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148211
  -Hartree energ DENC   =       -25.72814137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07785533
  PAW double counting   =        17.68525519      -17.72517527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71664472
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168231 eV

  energy without entropy =       -6.63168231  energy(sigma->0) =       -6.63168231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7275828E-06  (-0.1909914E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79148211
  -Hartree energ DENC   =       -25.72751178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07776134
  PAW double counting   =        17.68375846      -17.72367354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71718605
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63168303 eV

  energy without entropy =       -6.63168303  energy(sigma->0) =       -6.63168303


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1649       2 -41.1649
 
 
 
 E-fermi :  -9.7834     XC(G=0):  -0.4097     alpha+bet : -0.0552

 val. band max:       -9.8585930271   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1830819215   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6755111056
 Fermi energy:        -9.7834226365

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8586      2.00000
      2      -0.1831      0.00000
      3       0.0108      0.00000
      4       0.9073      0.00000
      5       0.9182      0.00000
      6       1.3345      0.00000
      7       1.3484      0.00000
      8       1.3820      0.00000
      9       1.7901      0.00000
     10       2.2262      0.00000
     11       2.2466      0.00000
     12       2.6667      0.00000
     13       2.6805      0.00000
     14       2.7281      0.00000
     15       2.8158      0.00000
     16       2.8463      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
 -2.340  -4.032   0.000   0.006  -0.003
 -4.032  -6.860   0.001   0.011  -0.005
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.011   0.001  -0.332  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.018  -0.254   0.117
 -0.390   0.057   0.003   0.037  -0.017
 -0.018   0.003   0.000   0.002  -0.001
 -0.254   0.037   0.002   0.024  -0.011
  0.117  -0.017  -0.001  -0.011   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1383: real time      0.1383
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0132
    STRESS:  cpu time      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0962: real time      0.0962
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald       0.20608    -2.66347    11.24887    -0.45468     0.99140    -6.36723
  Hartree     8.16944     7.74179     9.81524    -0.06641     0.14480    -0.92996
  E(xc)      -5.68492    -5.72364    -5.53584    -0.00618     0.01348    -0.08656
  Local     -16.76286   -14.41066   -25.81467     0.37030    -0.80741     5.18551
  n-local    -4.94465    -4.83082    -5.38252     0.01814    -0.03959     0.25426
  augment     0.23800     0.24427     0.21366     0.00101    -0.00220     0.01414
  Kinetic    18.37076    19.59876    13.64498     0.19592    -0.42724     2.74400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39841    -0.03402    -1.80054     0.05810    -0.12676     0.81416
  in kB      -0.63832    -0.05451    -2.88478     0.09309    -0.20310     1.30442
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -1.15 kB
  Total+kin.    -0.544      -0.052      -2.863       0.079      -0.210       1.350

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.771E+01 -.120E+01 -.168E+02   -.827E+01 0.129E+01 0.180E+02   0.162E+01 -.252E+00 -.352E+01   0.104E-03 -.152E-04 -.194E-03
   -.771E+01 0.120E+01 0.168E+02   0.827E+01 -.129E+01 -.180E+02   -.162E+01 0.252E+00 0.352E+01   -.104E-03 0.152E-04 0.194E-03
 -----------------------------------------------------------------------------------------------
   0.599E-11 -.485E-12 -.104E-10   0.000E+00 0.000E+00 0.000E+00   -.261E-11 0.561E-11 -.605E-12   -.478E-11 0.862E-13 0.777E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82321      5.02753      5.38550         1.056619     -0.164606     -2.304628
      5.17679      4.97247      4.61450        -1.056619      0.164606      2.304628
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63168303 eV

  energy  without entropy=       -6.63168303  energy(sigma->0) =       -6.63168303
 d Force =-0.3654058E-05[-0.537E-03, 0.530E-03]  d Energy =-0.3360933E-05-0.293E-06
 d Force =-0.1287940E-04[ 0.415E-02,-0.418E-02]  d Ewald  =-0.1288234E-04 0.294E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1378: real time      0.1378


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631683  see above
  kinetic energy EKIN   =         0.042056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  488.04 K)
  nose potential ES     =        -0.090160
  nose kinetic   EPS    =         0.049764
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630023 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.422 BETA=-1.467
    WAVPRE:  cpu time      0.0865: real time      0.0866
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.1482: real time      1.1497


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0758
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0327: real time      0.0327
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1418: real time      0.1418
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3950: real time      0.3952

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7129822E-05  (-0.1958572E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373285 magnetization 

 Broyden mixing:
  rms(total) = 0.13307E-03    rms(broyden)= 0.13301E-03
  rms(prec ) = 0.17594E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149692
  -Hartree energ DENC   =       -25.72544608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07745574
  PAW double counting   =        17.68066038      -17.72055889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71896968
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167518 eV

  energy without entropy =       -6.63167518  energy(sigma->0) =       -6.63167518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0522
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1265: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9421781E-06  (-0.7918780E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373285 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79149692
  -Hartree energ DENC   =       -25.72624366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07757374
  PAW double counting   =        17.68248162      -17.72238603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71828513
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167612 eV

  energy without entropy =       -6.63167612  energy(sigma->0) =       -6.63167612


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1657       2 -41.1657
 
 
 
 E-fermi :  -9.7840     XC(G=0):  -0.4117     alpha+bet : -0.0552

 val. band max:       -9.8591425636   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1849780933   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6741644703
 Fermi energy:        -9.7839828427

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8591      2.00000
      2      -0.1850      0.00000
      3       0.0105      0.00000
      4       0.9070      0.00000
      5       0.9190      0.00000
      6       1.3320      0.00000
      7       1.3451      0.00000
      8       1.3802      0.00000
      9       1.7854      0.00000
     10       2.2250      0.00000
     11       2.2442      0.00000
     12       2.6639      0.00000
     13       2.6804      0.00000
     14       2.7300      0.00000
     15       2.8109      0.00000
     16       2.8439      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
 -2.340  -4.032   0.000   0.006  -0.002
 -4.032  -6.861   0.001   0.012  -0.005
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.012   0.001  -0.331  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.017  -0.257   0.110
 -0.390   0.057   0.003   0.038  -0.016
 -0.017   0.003   0.000   0.002  -0.001
 -0.257   0.038   0.002   0.025  -0.011
  0.110  -0.016  -0.001  -0.011   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.10634    -2.67093    11.56876    -0.40670     0.94868    -6.08799
  Hartree     8.12306     7.74084     9.86312    -0.05941     0.13856    -0.88920
  E(xc)      -5.68888    -5.72350    -5.53132    -0.00553     0.01290    -0.08276
  Local     -16.50693   -14.40464   -26.07724     0.33123    -0.77264     4.95822
  n-local    -4.93237    -4.83062    -5.39533     0.01623    -0.03789     0.24313
  augment     0.23866     0.24429     0.21293     0.00090    -0.00210     0.01352
  Kinetic    18.50499    19.60253    13.50848     0.17526    -0.40885     2.62376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35808    -0.03229    -1.84085     0.05199    -0.12133     0.77868
  in kB      -0.57371    -0.05174    -2.94937     0.08329    -0.19440     1.24758
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.14 kB
  Total+kin.    -0.450      -0.049      -2.924       0.064      -0.203       1.304

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.729E+01 -.114E+01 -.170E+02   -.782E+01 0.122E+01 0.182E+02   0.153E+01 -.238E+00 -.356E+01   -.689E-04 0.120E-04 0.190E-03
   -.729E+01 0.114E+01 0.170E+02   0.782E+01 -.122E+01 -.182E+02   -.153E+01 0.238E+00 0.356E+01   0.689E-04 -.120E-04 -.190E-03
 -----------------------------------------------------------------------------------------------
   -.695E-11 0.767E-12 0.150E-10   0.000E+00 0.000E+00 0.000E+00   -.688E-12 0.111E-11 0.551E-11   0.576E-11 -.563E-12 -.110E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83287      5.02604      5.38989         0.999051     -0.155786     -2.331258
      5.16713      4.97396      4.61011        -0.999051      0.155786      2.331258
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167612 eV

  energy  without entropy=       -6.63167612  energy(sigma->0) =       -6.63167612
 d Force =-0.5303440E-05[-0.691E-03, 0.680E-03]  d Energy =-0.6915226E-05 0.161E-05
 d Force =-0.1480926E-04[ 0.535E-02,-0.538E-02]  d Ewald  =-0.1481364E-04 0.438E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1360: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631676  see above
  kinetic energy EKIN   =         0.053706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  623.23 K)
  nose potential ES     =        -0.096487
  nose kinetic   EPS    =         0.044460
  ---------------------------------------------------
  total energy   ETOTAL =        -6.629997 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.399 BETA=-1.444
    WAVPRE:  cpu time      0.0833: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1821: real time      1.1837


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3473

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3621639E-05  (-0.2090133E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Broyden mixing:
  rms(total) = 0.32766E-04    rms(broyden)= 0.32250E-04
  rms(prec ) = 0.51583E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151370
  -Hartree energ DENC   =       -25.72686430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766159
  PAW double counting   =        17.68597906      -17.72588944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71775860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167155 eV

  energy without entropy =       -6.63167155  energy(sigma->0) =       -6.63167155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5499824E-06  (-0.2704799E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0373260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79151370
  -Hartree energ DENC   =       -25.72671125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763868
  PAW double counting   =        17.68570398      -17.72561356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71789008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167210 eV

  energy without entropy =       -6.63167210  energy(sigma->0) =       -6.63167210


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7838     XC(G=0):  -0.4082     alpha+bet : -0.0552

 val. band max:       -9.8589450379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1814949592   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6774500786
 Fermi energy:        -9.7837647130

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1815      0.00000
      3       0.0113      0.00000
      4       0.9081      0.00000
      5       0.9181      0.00000
      6       1.3360      0.00000
      7       1.3505      0.00000
      8       1.3830      0.00000
      9       1.7893      0.00000
     10       2.2321      0.00000
     11       2.2487      0.00000
     12       2.6670      0.00000
     13       2.6817      0.00000
     14       2.7306      0.00000
     15       2.8183      0.00000
     16       2.8476      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
 -2.340  -4.032   0.000   0.006  -0.002
 -4.032  -6.861   0.001   0.012  -0.005
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.012   0.001  -0.331  -0.004
 -0.002  -0.005  -0.000  -0.004  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.016  -0.260   0.103
 -0.390   0.057   0.002   0.038  -0.015
 -0.016   0.002   0.000   0.002  -0.001
 -0.260   0.038   0.002   0.026  -0.010
  0.103  -0.015  -0.001  -0.010   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0962: real time      0.0963
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.44096    -2.67894    11.91142    -0.35528     0.89769    -5.75498
  Hartree     8.07311     7.73957     9.91409    -0.05190     0.13111    -0.84056
  E(xc)      -5.69349    -5.72370    -5.52678    -0.00483     0.01220    -0.07824
  Local     -16.23258   -14.39804   -26.35795     0.28935    -0.73110     4.68696
  n-local    -4.91907    -4.83027    -5.40886     0.01417    -0.03585     0.22983
  augment     0.23936     0.24430     0.21214     0.00079    -0.00199     0.01277
  Kinetic    18.64793    19.60570    13.36168     0.15310    -0.38687     2.48021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31595    -0.03163    -1.88451     0.04540    -0.11480     0.73599
  in kB      -0.50621    -0.05068    -3.01932     0.07274    -0.18393     1.17919
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.13 kB
  Total+kin.    -0.345      -0.047      -2.991       0.048      -0.194       1.247

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.681E+01 -.106E+01 -.172E+02   -.730E+01 0.114E+01 0.185E+02   0.143E+01 -.223E+00 -.361E+01   -.218E-05 0.114E-05 0.234E-04
   -.681E+01 0.106E+01 0.172E+02   0.730E+01 -.114E+01 -.185E+02   -.143E+01 0.223E+00 0.361E+01   0.218E-05 -.114E-05 -.234E-04
 -----------------------------------------------------------------------------------------------
   0.284E-11 -.759E-12 -.854E-11   0.000E+00 0.000E+00 0.000E+00   -.842E-12 -.234E-11 -.396E-11   -.188E-11 0.607E-12 0.629E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84387      5.02435      5.39453         0.933295     -0.145686     -2.358853
      5.15613      4.97565      4.60547        -0.933295      0.145686      2.358853
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167210 eV

  energy  without entropy=       -6.63167210  energy(sigma->0) =       -6.63167210
 d Force =-0.5296167E-05[-0.874E-03, 0.863E-03]  d Energy =-0.4013835E-05-0.128E-05
 d Force =-0.1676133E-04[ 0.679E-02,-0.682E-02]  d Ewald  =-0.1677750E-04 0.162E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1360: real time      0.1360


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631672  see above
  kinetic energy EKIN   =         0.067355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  781.61 K)
  nose potential ES     =        -0.102353
  nose kinetic   EPS    =         0.036646
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630025 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.361 BETA=-1.405
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1308: real time      1.1323


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3455

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1292705E-05  (-0.1643200E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Broyden mixing:
  rms(total) = 0.42187E-04    rms(broyden)= 0.41429E-04
  rms(prec ) = 0.50135E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153223
  -Hartree energ DENC   =       -25.72704880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07768614
  PAW double counting   =        17.68868017      -17.72859360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71761284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167026 eV

  energy without entropy =       -6.63167026  energy(sigma->0) =       -6.63167026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1328025E-06  (-0.5617594E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0373263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79153223
  -Hartree energ DENC   =       -25.72691511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766730
  PAW double counting   =        17.68824077      -17.72815245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71772956
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63167039 eV

  energy without entropy =       -6.63167039  energy(sigma->0) =       -6.63167039


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1653       2 -41.1653
 
 
 
 E-fermi :  -9.7835     XC(G=0):  -0.4004     alpha+bet : -0.0552

 val. band max:       -9.8588647811   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732653007   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6855994804
 Fermi energy:        -9.7835402259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1733      0.00000
      3       0.0140      0.00000
      4       0.9109      0.00000
      5       0.9140      0.00000
      6       1.3278      0.00000
      7       1.3731      0.00000
      8       1.3961      0.00000
      9       1.7882      0.00000
     10       2.2593      0.00000
     11       2.2645      0.00000
     12       2.6782      0.00000
     13       2.6831      0.00000
     14       2.7271      0.00000
     15       2.8188      0.00000
     16       2.8720      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
 -2.340  -4.032   0.000   0.006  -0.002
 -4.032  -6.861   0.001   0.012  -0.004
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.012   0.001  -0.331  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.015  -0.264   0.095
 -0.390   0.057   0.002   0.039  -0.014
 -0.015   0.002   0.000   0.001  -0.001
 -0.264   0.039   0.001   0.026  -0.009
  0.095  -0.014  -0.001  -0.009   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0839: real time      0.0840
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0965: real time      0.0965
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -0.79095    -2.68733    12.26981    -0.30146     0.83750    -5.36219
  Hartree     8.02093     7.73830     9.96746    -0.04403     0.12232    -0.78318
  E(xc)      -5.69826    -5.72386    -5.52197    -0.00410     0.01139    -0.07290
  Local     -15.94568   -14.39115   -26.65167     0.24552    -0.68207     4.36705
  n-local    -4.90518    -4.82993    -5.42306     0.01202    -0.03345     0.21414
  augment     0.24016     0.24433     0.21134     0.00066    -0.00186     0.01189
  Kinetic    18.79760    19.60921    13.20829     0.12990    -0.36093     2.31092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.27163    -0.03069    -1.93005     0.03851    -0.10710     0.68573
  in kB      -0.43521    -0.04917    -3.09228     0.06170    -0.17160     1.09867
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.11 kB
  Total+kin.    -0.231      -0.044      -3.062       0.030      -0.184       1.178

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.627E+01 -.979E+00 -.174E+02   -.672E+01 0.105E+01 0.187E+02   0.131E+01 -.205E+00 -.365E+01   0.187E-04 -.318E-05 -.599E-04
   -.627E+01 0.979E+00 0.174E+02   0.672E+01 -.105E+01 -.187E+02   -.131E+01 0.205E+00 0.365E+01   -.187E-04 0.318E-05 0.599E-04
 -----------------------------------------------------------------------------------------------
   0.108E-11 -.605E-12 -.293E-11   0.000E+00 0.000E+00 0.000E+00   -.126E-11 -.342E-11 -.711E-11   -.103E-11 0.441E-12 0.236E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85627      5.02245      5.39933         0.859214     -0.134295     -2.387463
      5.14373      4.97755      4.60067        -0.859214      0.134295      2.387463
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63167039 eV

  energy  without entropy=       -6.63167039  energy(sigma->0) =       -6.63167039
 d Force =-0.3479139E-05[-0.108E-02, 0.107E-02]  d Energy =-0.1709885E-05-0.177E-05
 d Force =-0.1852579E-04[ 0.843E-02,-0.846E-02]  d Ewald  =-0.1853448E-04 0.869E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: real time      0.1377


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631670  see above
  kinetic energy EKIN   =         0.082243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  954.38 K)
  nose potential ES     =        -0.107533
  nose kinetic   EPS    =         0.026830
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630130 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.308 BETA=-1.350
    WAVPRE:  cpu time      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1316: real time      1.1332


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0477: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3480

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1127637E-04  (-0.1943127E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373261 magnetization 

 Broyden mixing:
  rms(total) = 0.25031E-04    rms(broyden)= 0.22732E-04
  rms(prec ) = 0.78202E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155205
  -Hartree energ DENC   =       -25.72667506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764300
  PAW double counting   =        17.68868655      -17.72859474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71795722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165898 eV

  energy without entropy =       -6.63165898  energy(sigma->0) =       -6.63165898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0968: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1459915E-05  (-0.4359480E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.20398E-04    rms(broyden)= 0.20277E-04
  rms(prec ) = 0.69416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155205
  -Hartree energ DENC   =       -25.72662348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763292
  PAW double counting   =        17.68871663      -17.72862498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71800001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166044 eV

  energy without entropy =       -6.63166044  energy(sigma->0) =       -6.63166044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3346: real time      0.3347

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2115464E-05  (-0.9642740E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.12719E-04    rms(broyden)= 0.12710E-04
  rms(prec ) = 0.53907E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9898
  0.9467  3.0328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155205
  -Hartree energ DENC   =       -25.72673106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764554
  PAW double counting   =        17.68900743      -17.72891672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790623
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166256 eV

  energy without entropy =       -6.63166256  energy(sigma->0) =       -6.63166256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5005522E-05  (-0.1322532E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.18966E-04    rms(broyden)= 0.18966E-04
  rms(prec ) = 0.24611E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6291
  1.0243  4.1193  2.7438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155205
  -Hartree energ DENC   =       -25.72696643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767229
  PAW double counting   =        17.68955133      -17.72946260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71770065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166757 eV

  energy without entropy =       -6.63166757  energy(sigma->0) =       -6.63166757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1282: real time      0.1283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7164289E-06  (-0.2623075E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79155205
  -Hartree energ DENC   =       -25.72673026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763881
  PAW double counting   =        17.68883933      -17.72874836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790629
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166828 eV

  energy without entropy =       -6.63166828  energy(sigma->0) =       -6.63166828


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7837     XC(G=0):  -0.3984     alpha+bet : -0.0552

 val. band max:       -9.8589531437   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721871405   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6867660032
 Fermi energy:        -9.7836925990

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8590      2.00000
      2      -0.1722      0.00000
      3       0.0129      0.00000
      4       0.9109      0.00000
      5       0.9172      0.00000
      6       1.3452      0.00000
      7       1.3621      0.00000
      8       1.3969      0.00000
      9       1.7892      0.00000
     10       2.2617      0.00000
     11       2.2667      0.00000
     12       2.6726      0.00000
     13       2.6833      0.00000
     14       2.7329      0.00000
     15       2.8374      0.00000
     16       2.8611      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
 -2.340  -4.032   0.000   0.006  -0.002
 -4.032  -6.861   0.001   0.012  -0.004
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.012   0.001  -0.331  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.013  -0.267   0.086
 -0.390   0.057   0.002   0.039  -0.013
 -0.013   0.002   0.000   0.001  -0.000
 -0.267   0.039   0.001   0.027  -0.009
  0.086  -0.013  -0.000  -0.009   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0973: real time      0.0973
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.14558    -2.69584    12.63297    -0.24688     0.76765    -4.90674
  Hartree     7.96810     7.73706    10.02163    -0.03606     0.11212    -0.71666
  E(xc)      -5.70301    -5.72393    -5.51703    -0.00336     0.01043    -0.06670
  Local     -15.65501   -14.38420   -26.94943     0.20106    -0.62519     3.99614
  n-local    -4.89114    -4.82961    -5.43749     0.00984    -0.03066     0.19596
  augment     0.24099     0.24436     0.21055     0.00054    -0.00171     0.01089
  Kinetic    18.94948    19.61294    13.05291     0.10638    -0.33083     2.11463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22642    -0.02949    -1.97613     0.03153    -0.09818     0.62751
  in kB      -0.36276    -0.04724    -3.16611     0.05052    -0.15730     1.00538
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =     -1.10 kB
  Total+kin.    -0.111      -0.041      -3.135       0.012      -0.171       1.093

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.567E+01 -.887E+00 -.176E+02   -.608E+01 0.951E+00 0.189E+02   0.119E+01 -.186E+00 -.369E+01   -.565E-05 0.915E-06 0.142E-04
   -.567E+01 0.887E+00 0.176E+02   0.608E+01 -.951E+00 -.189E+02   -.119E+01 0.186E+00 0.369E+01   0.565E-05 -.915E-06 -.142E-04
 -----------------------------------------------------------------------------------------------
   -.115E-11 0.223E-12 0.347E-11   0.000E+00 0.000E+00 0.000E+00   -.227E-11 -.448E-11 -.293E-11   0.106E-11 -.249E-12 -.344E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87004      5.02033      5.40413         0.776848     -0.121619     -2.416198
      5.12996      4.97967      4.59587        -0.776848      0.121619      2.416198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166828 eV

  energy  without entropy=       -6.63166828  energy(sigma->0) =       -6.63166828
 d Force =-0.2915631E-05[-0.130E-02, 0.130E-02]  d Energy =-0.2111840E-05-0.804E-06
 d Force =-0.1980889E-04[ 0.101E-01,-0.102E-01]  d Ewald  =-0.1982011E-04 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1352: real time      0.1352


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631668  see above
  kinetic energy EKIN   =         0.096859
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1124.00 K)
  nose potential ES     =        -0.111782
  nose kinetic   EPS    =         0.016280
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630311 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.240 BETA=-1.279
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1205: real time      2.1228


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1019
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1228371E-04  (-0.3200250E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373273 magnetization 

 Broyden mixing:
  rms(total) = 0.36616E-04    rms(broyden)= 0.34722E-04
  rms(prec ) = 0.74186E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157236
  -Hartree energ DENC   =       -25.72678589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764874
  PAW double counting   =        17.68893489      -17.72884360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71786820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165528 eV

  energy without entropy =       -6.63165528  energy(sigma->0) =       -6.63165528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3222: real time      0.3224

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1270595E-05  (-0.7436783E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.20832E-04    rms(broyden)= 0.20676E-04
  rms(prec ) = 0.59336E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0983
  1.0983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157236
  -Hartree energ DENC   =       -25.72693561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07767122
  PAW double counting   =        17.68920279      -17.72911239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71774135
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165655 eV

  energy without entropy =       -6.63165655  energy(sigma->0) =       -6.63165655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0349: real time      0.0350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3313: real time      0.3314

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1275729E-05  (-0.5662208E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.13882E-04    rms(broyden)= 0.13870E-04
  rms(prec ) = 0.48961E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9143
  1.0395  2.7892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157236
  -Hartree energ DENC   =       -25.72688065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07766257
  PAW double counting   =        17.68914474      -17.72905432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71778896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63165783 eV

  energy without entropy =       -6.63165783  energy(sigma->0) =       -6.63165783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0469: real time      0.0469
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1015: real time      0.1015
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3229: real time      0.3229

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3534536E-05  (-0.7538304E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373266 magnetization 

 Broyden mixing:
  rms(total) = 0.12748E-04    rms(broyden)= 0.12747E-04
  rms(prec ) = 0.22230E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7523
  2.8938  1.1815  1.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157236
  -Hartree energ DENC   =       -25.72670627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07763573
  PAW double counting   =        17.68905575      -17.72896508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71794028
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166136 eV

  energy without entropy =       -6.63166136  energy(sigma->0) =       -6.63166136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1019: real time      0.1020
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3271

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1019770E-05  (-0.2156852E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Broyden mixing:
  rms(total) = 0.37764E-05    rms(broyden)= 0.37763E-05
  rms(prec ) = 0.71704E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0337
  7.5092  0.9918  0.9918  2.6419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157236
  -Hartree energ DENC   =       -25.72675218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764225
  PAW double counting   =        17.68917170      -17.72908131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71790163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166238 eV

  energy without entropy =       -6.63166238  energy(sigma->0) =       -6.63166238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0471: real time      0.0471
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1285: real time      0.1285

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2222891E-06  (-0.7469581E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0373265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         8.79157236
  -Hartree energ DENC   =       -25.72677063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.07764487
  PAW double counting   =        17.68919270      -17.72910234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.71788598
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63166260 eV

  energy without entropy =       -6.63166260  energy(sigma->0) =       -6.63166260


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.1654       2 -41.1654
 
 
 
 E-fermi :  -9.7836     XC(G=0):  -0.3963     alpha+bet : -0.0552

 val. band max:       -9.8589429895   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705461325   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.6883968570
 Fermi energy:        -9.7835991446

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8589      2.00000
      2      -0.1705      0.00000
      3       0.0139      0.00000
      4       0.9102      0.00000
      5       0.9117      0.00000
      6       1.3316      0.00000
      7       1.3824      0.00000
      8       1.3986      0.00000
      9       1.8102      0.00000
     10       2.2548      0.00000
     11       2.2649      0.00000
     12       2.6826      0.00000
     13       2.6858      0.00000
     14       2.7204      0.00000
     15       2.8339      0.00000
     16       2.8752      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
 -2.340  -4.032   0.000   0.006  -0.002
 -4.032  -6.861   0.001   0.012  -0.003
  0.000   0.001  -0.342   0.001  -0.000
  0.006   0.012   0.001  -0.330  -0.003
 -0.002  -0.003  -0.000  -0.003  -0.342
 total augmentation occupancy for first ion, spin component:            1
  2.655  -0.390  -0.012  -0.270   0.076
 -0.390   0.057   0.002   0.040  -0.011
 -0.012   0.002   0.000   0.001  -0.000
 -0.270   0.040   0.001   0.027  -0.008
  0.076  -0.011  -0.000  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1341: real time      0.1342
    FORLOC:  cpu time      0.0115: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0978: real time      0.0978
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49067    -2.70415    12.98638    -0.19370     0.68852    -4.39105
  Hartree     7.91666     7.73581    10.07429    -0.02829     0.10056    -0.64134
  E(xc)      -5.70767    -5.72405    -5.51226    -0.00263     0.00936    -0.05969
  Local     -15.37213   -14.37739   -27.23912     0.15775    -0.56074     3.57615
  n-local    -4.87746    -4.82929    -5.45150     0.00772    -0.02750     0.17536
  augment     0.24174     0.24438     0.20978     0.00044    -0.00153     0.00974
  Kinetic    19.09715    19.61648    12.90165     0.08347    -0.29672     1.89239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18264    -0.02847    -2.02102     0.02475    -0.08806     0.56156
  in kB      -0.29262    -0.04561    -3.23803     0.03966    -0.14109     0.89971
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.08 kB
  Total+kin.     0.005      -0.039      -3.210      -0.006      -0.155       0.992

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.501E+01 -.786E+00 -.178E+02   -.538E+01 0.843E+00 0.191E+02   0.105E+01 -.165E+00 -.374E+01   0.642E-06 -.137E-06 -.225E-05
   -.501E+01 0.786E+00 0.178E+02   0.538E+01 -.843E+00 -.191E+02   -.105E+01 0.165E+00 0.374E+01   -.642E-06 0.137E-06 0.225E-05
 -----------------------------------------------------------------------------------------------
   -.158E-12 0.103E-13 0.281E-12   0.000E+00 0.000E+00 0.000E+00   0.223E-11 -.197E-14 0.453E-11   0.884E-13 0.360E-13 -.325E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88502      5.01803      5.40875         0.687202     -0.107865     -2.443780
      5.11498      4.98197      4.59125        -0.687202      0.107865      2.443780
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.63166260 eV

  energy  without entropy=       -6.63166260  energy(sigma->0) =       -6.63166260
 d Force =-0.5472087E-05[-0.151E-02, 0.150E-02]  d Energy =-0.5677215E-05 0.205E-06
 d Force =-0.2027898E-04[ 0.117E-01,-0.118E-01]  d Ewald  =-0.2030197E-04 0.230E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: real time      0.1368


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.631663  see above
  kinetic energy EKIN   =         0.109025
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1265.18 K)
  nose potential ES     =        -0.114861
  nose kinetic   EPS    =         0.006976
  ---------------------------------------------------
  total energy   ETOTAL =        -6.630522 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:    -0.940 mean value of <T> :   293.156
 mean temperature <T/S>/<1/S>  :    30.599

 Prediction of Wavefunctions ALPHA= 2.159 BETA=-1.195
    WAVPRE:  cpu time      0.0840: real time      0.0852
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
    POTLOK:  cpu time      0.1365: real time      0.1367
    EDDIAG:  cpu time      0.0115: real time      0.0115
     LOOP+:  cpu time      2.5820: real time      2.5849
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   412583. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      20712. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      289.120
                            User time (sec):      260.671
                          System time (sec):       28.449
                         Elapsed time (sec):      289.575
  
                   Maximum memory used (kb):     2089604.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     12994333
                          Major page faults:            0
                 Voluntary context switches:        12424
