 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  22:05:34
 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  0.462-   2 0.75
   2  0.500  0.500  0.538-   1 0.75
 

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  0.462500000
     0.500000000  0.500000000  0.537500000

  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  0.46250000
   0.50000000  0.50000000  0.53750000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.62500000
   5.00000000  5.00000000  5.37500000
 


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


 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          2469 (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      0.0009: real time      0.0009


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




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


    POTLOK:  cpu time      0.0942: real time      0.0942
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.2893: real time      0.2894
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4317: real time      0.4318

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1914449E+01  (-0.5221057E+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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.82183164
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.91444914 eV

  energy without entropy =        1.91444914  energy(sigma->0) =        1.91444914


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




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


     EDDAV:  cpu time      0.0308: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0308: real time      0.0310

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8773382E+01  (-0.8739506E+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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.59521364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85893286 eV

  energy without entropy =       -6.85893286  energy(sigma->0) =       -6.85893286


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




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


     EDDAV:  cpu time      0.0396: real time      0.0397
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0397: real time      0.0397

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5965212E+00  (-0.5964914E+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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19173483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45545404 eV

  energy without entropy =       -7.45545404  energy(sigma->0) =       -7.45545404


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




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


     EDDAV:  cpu time      0.0261: real time      0.0262
       DOS:  cpu time      0.0000: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      0.0262: real time      0.0262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4726113E-03  (-0.4726110E-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  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19220744
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45592665 eV

  energy without entropy =       -7.45592665  energy(sigma->0) =       -7.45592665


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




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


     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0000: real time      0.0001
    CHARGE:  cpu time      0.1593: real time      0.1593
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.2909: real time      0.2910

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2262196E-05  (-0.2262195E-05)
 number of electron       2.0000002 magnetization 
 augmentation part        0.0468603 magnetization 

 Broyden mixing:
  rms(total) = 0.44653E+00    rms(broyden)= 0.44646E+00
  rms(prec ) = 0.57355E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -20.62497161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.34979528
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.19220970
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.45592891 eV

  energy without entropy =       -7.45592891  energy(sigma->0) =       -7.45592891


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




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


    POTLOK:  cpu time      0.0666: real time      0.0667
    SETDIJ:  cpu time      0.0480: real time      0.0480
     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      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3503: real time      0.3504

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4426261E+00  (-0.2226404E-01)
 number of electron       2.0000002 magnetization 
 augmentation part        0.0450059 magnetization 

 Broyden mixing:
  rms(total) = 0.24400E+00    rms(broyden)= 0.24400E+00
  rms(prec ) = 0.31928E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1808
  2.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -23.11219213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.70543832
  PAW double counting   =        10.69990782      -10.73209271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.60357684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.01330286 eV

  energy without entropy =       -7.01330286  energy(sigma->0) =       -7.01330286


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1034: real time      0.1034
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3293: real time      0.3294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2450194E+00  (-0.5377863E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0420648 magnetization 

 Broyden mixing:
  rms(total) = 0.30141E-01    rms(broyden)= 0.30119E-01
  rms(prec ) = 0.41513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5541
  2.5541  2.5541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -26.94344998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26227128
  PAW double counting   =        23.40749721      -23.46308733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.06072728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76828341 eV

  energy without entropy =       -6.76828341  energy(sigma->0) =       -6.76828341


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    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
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3347163E-02  (-0.6744843E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0422453 magnetization 

 Broyden mixing:
  rms(total) = 0.25176E-01    rms(broyden)= 0.25175E-01
  rms(prec ) = 0.34673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9968
  0.8860  2.7660  2.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -26.82995918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.23207337
  PAW double counting   =        22.03045647      -22.07937743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.15403651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77163058 eV

  energy without entropy =       -6.77163058  energy(sigma->0) =       -6.77163058


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1021: real time      0.1021
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3245: real time      0.3246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4487687E-02  (-0.5585849E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0419665 magnetization 

 Broyden mixing:
  rms(total) = 0.41813E-02    rms(broyden)= 0.41788E-02
  rms(prec ) = 0.91100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4825
  0.9697  3.3431  3.3431  2.2742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.29369006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29530273
  PAW double counting   =        23.45038144      -23.50141969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.74693000
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76714289 eV

  energy without entropy =       -6.76714289  energy(sigma->0) =       -6.76714289


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




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


    POTLOK:  cpu time      0.0495: real time      0.0496
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3247: real time      0.3247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2725847E-02  (-0.1094652E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.33358E-02    rms(broyden)= 0.33353E-02
  rms(prec ) = 0.46247E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2321
  4.3615  2.6421  2.3185  0.9192  0.9192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.45445831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30834756
  PAW double counting   =        23.32413264      -23.37604426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.60105904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76986874 eV

  energy without entropy =       -6.76986874  energy(sigma->0) =       -6.76986874


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




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


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0394: real time      0.0394
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0989: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3394: real time      0.3396

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2797583E-03  (-0.1027291E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418780 magnetization 

 Broyden mixing:
  rms(total) = 0.20144E-02    rms(broyden)= 0.20143E-02
  rms(prec ) = 0.34763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7130
  5.4998  3.8846  2.6899  2.2091  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.46944973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30959741
  PAW double counting   =        23.37214279      -23.42380545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.58784620
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77014849 eV

  energy without entropy =       -6.77014849  energy(sigma->0) =       -6.77014849


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1013: real time      0.1013
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1927747E-02  (-0.5083725E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0419014 magnetization 

 Broyden mixing:
  rms(total) = 0.11187E-02    rms(broyden)= 0.11187E-02
  rms(prec ) = 0.15347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5790
  5.5612  3.9052  0.9856  1.0323  2.2061  2.2061  2.1564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.42557852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30105502
  PAW double counting   =        23.32187349      -23.37310869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.62553022
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77207624 eV

  energy without entropy =       -6.77207624  energy(sigma->0) =       -6.77207624


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0475: real time      0.0476
     EDDAV:  cpu time      0.0352: real time      0.0353
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      0.3350: real time      0.3352

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2133126E-03  (-0.1772686E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.93691E-03    rms(broyden)= 0.93690E-03
  rms(prec ) = 0.11126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7897
  7.0794  4.2770  3.2681  2.5390  2.1758  1.0210  1.0210  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44062259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30279475
  PAW double counting   =        23.31876214      -23.37028715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61214939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77228955 eV

  energy without entropy =       -6.77228955  energy(sigma->0) =       -6.77228955


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




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


    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      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1004: real time      0.1004
    MIXING:  cpu time      0.1008: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      0.3255: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1017504E-03  (-0.8838636E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418892 magnetization 

 Broyden mixing:
  rms(total) = 0.19736E-03    rms(broyden)= 0.19736E-03
  rms(prec ) = 0.28885E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0297
  8.1753  4.9337  3.7826  2.6534  2.5430  2.1453  1.0471  0.9935  0.9935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44323987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30294611
  PAW double counting   =        23.32957747      -23.38099263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.60989508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77239130 eV

  energy without entropy =       -6.77239130  energy(sigma->0) =       -6.77239130


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1003: real time      0.1003
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      0.3340: real time      0.3341

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3279553E-04  (-0.1557231E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.70018E-04    rms(broyden)= 0.70018E-04
  rms(prec ) = 0.87278E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9370
  8.4468  5.2013  3.8118  3.0910  2.4543  2.1496  0.9885  0.9885  1.0556  1.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44163150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260317
  PAW double counting   =        23.32842910      -23.37982916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61120839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242410 eV

  energy without entropy =       -6.77242410  energy(sigma->0) =       -6.77242410


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




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


    POTLOK:  cpu time      0.0495: real time      0.0496
    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      0.1017: real time      0.1018
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4021619E-05  (-0.1719224E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.37676E-04    rms(broyden)= 0.37672E-04
  rms(prec ) = 0.52053E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9830
  8.6530  5.2952  4.0774  3.2440  2.6698  2.6698  2.1610  0.9928  0.9928  1.0284
  1.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44069430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30246097
  PAW double counting   =        23.32832211      -23.37970878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61202081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242812 eV

  energy without entropy =       -6.77242812  energy(sigma->0) =       -6.77242812


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




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


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0483: real time      0.0486
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0996: real time      0.0997
    MIXING:  cpu time      0.1035: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2072055E-05  (-0.8777992E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.31154E-04    rms(broyden)= 0.31154E-04
  rms(prec ) = 0.38978E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8558
  8.6667  5.3705  4.2631  3.3927  2.9317  2.4492  2.1353  1.1093  1.0340  0.9795
  0.9795  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44167030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260538
  PAW double counting   =        23.33003843      -23.38143278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61118362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243019 eV

  energy without entropy =       -6.77243019  energy(sigma->0) =       -6.77243019


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




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


    POTLOK:  cpu time      0.0494: real time      0.0494
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1274: real time      0.1275

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1468070E-06  (-0.8574972E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552626
  -Hartree energ DENC   =       -27.44123972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254441
  PAW double counting   =        23.32882598      -23.38021589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243034 eV

  energy without entropy =       -6.77243034  energy(sigma->0) =       -6.77243034


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2276     XC(G=0):  -0.3813     alpha+bet : -0.0552

 val. band max:      -10.3057789036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689597360   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1368191676
 Fermi energy:       -10.2276164608

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1690      0.00000
      3       0.3819      0.00000
      4       0.9533      0.00000
      5       0.9533      0.00000
      6       1.3501      0.00000
      7       1.3796      0.00000
      8       1.3809      0.00000
      9       1.9109      0.00000
     10       2.2743      0.00000
     11       2.2743      0.00000
     12       2.7144      0.00000
     13       2.7144      0.00000
     14       2.7435      0.00000
     15       2.8569      0.00000
     16       2.9048      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
 -2.342  -4.036   0.000  -0.009   0.000
 -4.036  -6.870   0.000  -0.018   0.000
  0.000   0.000  -0.339  -0.000   0.000
 -0.009  -0.018  -0.000  -0.319  -0.000
  0.000   0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.000   0.372   0.000
 -0.410   0.058  -0.000  -0.053  -0.000
  0.000  -0.000   0.000   0.000   0.000
  0.372  -0.053   0.000   0.048   0.000
  0.000  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1326: real time      0.1326
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0914: real time      0.0914
    FORHAR:  cpu time      0.0114: real time      0.0114
    MIXING:  cpu time      0.1042: real time      0.1042
    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      -2.73233    -2.73233    16.51019     0.00000     0.00000     0.00000
  Hartree     8.39486     8.39486    10.65154    -0.00000     0.00000    -0.00000
  E(xc)      -5.97847    -5.97847    -5.75842    -0.00000     0.00000    -0.00000
  Local     -15.52346   -15.52346   -29.13041     0.00000    -0.00000     0.00000
  n-local    -5.35675    -5.35675    -6.30463    -0.00000     0.00000     0.00000
  augment     0.27793     0.27793     0.20680     0.00000    -0.00000    -0.00000
  Kinetic    20.88143    20.88143    13.77823     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02706    -0.02706    -0.03697     0.00000    -0.00000    -0.00000
  in kB      -0.04336    -0.04336    -0.05923     0.00000    -0.00000    -0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.010       0.020      -0.051      -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
 -----------------------------------------------------------------------------------------------
   0.744E-08 0.255E-07 0.205E+02   -.256E-18 -.177E-17 -.256E+02   0.296E-08 0.103E-07 0.506E+01   -.894E-08 -.318E-07 -.483E-05
   0.729E-08 0.253E-07 -.205E+02   -.699E-18 0.687E-18 0.256E+02   0.290E-08 0.101E-07 -.506E+01   -.905E-08 -.318E-07 0.686E-05
 -----------------------------------------------------------------------------------------------
   0.147E-07 0.508E-07 -.270E-05   -.955E-18 -.108E-17 0.000E+00   0.586E-08 0.203E-07 -.266E-06   -.180E-07 -.636E-07 0.203E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.62500         0.000000      0.000000      0.003266
      5.00000      5.00000      5.37500         0.000000      0.000000     -0.003267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243034 eV

  energy  without entropy=       -6.77243034  energy(sigma->0) =       -6.77243034
 


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


    POTLOK:  cpu time      0.1362: real time      0.1362


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


           RANDOM_SEED =            789202                0                0
           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0005: real time      0.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.010745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  124.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.761685 eV

  maximum distance moved by ions :      0.18E-03

      MLFF:  cpu time      0.0002: real time      0.0007
    WAVPRE:  cpu time      0.0828: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      5.5964: real time      5.6001


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




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


    POTLOK:  cpu time      0.0673: real time      0.0674
    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      0.1007: real time      0.1007
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      0.3378: real time      0.3379

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1299386E-05  (-0.1418504E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.46845E-03    rms(broyden)= 0.46518E-03
  rms(prec ) = 0.52088E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552636
  -Hartree energ DENC   =       -27.44125529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254646
  PAW double counting   =        23.32898045      -23.38037095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242889 eV

  energy without entropy =       -6.77242889  energy(sigma->0) =       -6.77242889


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




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


    POTLOK:  cpu time      0.0497: real time      0.0497
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1324: real time      0.1325

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4526155E-06  (-0.3947110E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552636
  -Hartree energ DENC   =       -27.44123688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254364
  PAW double counting   =        23.32896502      -23.38035542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155849
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242935 eV

  energy without entropy =       -6.77242935  energy(sigma->0) =       -6.77242935


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3739     alpha+bet : -0.0552

 val. band max:      -10.3057792456   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1626142561   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1431649895
 Fermi energy:       -10.2277523184

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1626      0.00000
      3       0.3826      0.00000
      4       0.9557      0.00000
      5       0.9560      0.00000
      6       1.3596      0.00000
      7       1.3836      0.00000
      8       1.3907      0.00000
      9       1.9238      0.00000
     10       2.2845      0.00000
     11       2.2847      0.00000
     12       2.7179      0.00000
     13       2.7201      0.00000
     14       2.7502      0.00000
     15       2.8582      0.00000
     16       2.8819      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.000
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.000
 -0.000  -0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.000   0.372   0.002
 -0.410   0.058   0.000  -0.053  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.000
  0.002  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1338: real time      0.1338
    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      0.0111: real time      0.0111
    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      -2.73189    -2.73232    16.50973    -0.00007    -0.01423     0.09237
  Hartree     8.39491     8.39487    10.65148    -0.00001    -0.00166     0.01077
  E(xc)      -5.97846    -5.97847    -5.75843    -0.00000    -0.00019     0.00125
  Local     -15.52378   -15.52348   -29.13009     0.00005     0.01004    -0.06515
  n-local    -5.35678    -5.35676    -6.30461     0.00000     0.00071    -0.00460
  augment     0.27792     0.27793     0.20680     0.00000     0.00005    -0.00034
  Kinetic    20.88127    20.88143    13.77841     0.00002     0.00535    -0.03476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02706    -0.02707    -0.03696    -0.00000     0.00007    -0.00048
  in kB      -0.04335    -0.04336    -0.05921    -0.00000     0.00012    -0.00076
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.059      -0.001       0.000      -0.001

 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
 -----------------------------------------------------------------------------------------------
   0.990E-01 -.152E-01 0.205E+02   -.123E+00 0.190E-01 -.256E+02   0.249E-01 -.383E-02 0.506E+01   0.952E-04 -.147E-04 -.794E-05
   -.990E-01 0.152E-01 -.205E+02   0.123E+00 -.190E-01 0.256E+02   -.249E-01 0.383E-02 -.506E+01   -.952E-04 0.147E-04 0.726E-05
 -----------------------------------------------------------------------------------------------
   -.983E-08 -.861E-08 0.887E-06   0.000E+00 0.000E+00 0.000E+00   -.478E-08 -.309E-08 0.820E-07   0.481E-08 0.716E-08 -.682E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99819      5.00028      4.62500         0.000664     -0.000103      0.003292
      5.00181      4.99972      5.37500        -0.000664      0.000103     -0.003292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242935 eV

  energy  without entropy=       -6.77242935  energy(sigma->0) =       -6.77242935
 d Force =-0.1200932E-05[-0.243E-05, 0.292E-07]  d Energy =-0.9935775E-06-0.207E-06
 d Force =-0.9880150E-07[ 0.228E-03,-0.228E-03]  d Ewald  =-0.9880511E-07 0.361E-11
 


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


    POTLOK:  cpu time      0.1358: 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  =        -6.772429  see above
  kinetic energy EKIN   =         0.001398
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.23 K)
  nose potential ES     =        -0.000201
  nose kinetic   EPS    =         0.000190
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771042 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      0.0832: 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      1.1243: real time      1.1259


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




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


    POTLOK:  cpu time      0.0675: real time      0.0676
    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
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3395: real time      0.3396

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6887039E-06  (-0.1668105E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.62058E-04    rms(broyden)= 0.61567E-04
  rms(prec ) = 0.83960E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552609
  -Hartree energ DENC   =       -27.44127778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254976
  PAW double counting   =        23.32912722      -23.38051833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242821 eV

  energy without entropy =       -6.77242821  energy(sigma->0) =       -6.77242821


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1332: real time      0.1333

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5493678E-06  (-0.7985399E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552609
  -Hartree energ DENC   =       -27.44126785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254817
  PAW double counting   =        23.32906412      -23.38045502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242876 eV

  energy without entropy =       -6.77242876  energy(sigma->0) =       -6.77242876


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3739     alpha+bet : -0.0552

 val. band max:      -10.3057653455   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1622264481   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1435388975
 Fermi energy:       -10.2277492605

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1622      0.00000
      3       0.3829      0.00000
      4       0.9561      0.00000
      5       0.9571      0.00000
      6       1.3564      0.00000
      7       1.3869      0.00000
      8       1.3914      0.00000
      9       1.9169      0.00000
     10       2.2842      0.00000
     11       2.2856      0.00000
     12       2.7035      0.00000
     13       2.7203      0.00000
     14       2.7643      0.00000
     15       2.8551      0.00000
     16       2.8801      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.000
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.000
 -0.000  -0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.001   0.372   0.004
 -0.410   0.058   0.000  -0.053  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.000
  0.004  -0.001  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -2.73053    -2.73229    16.50835    -0.00028    -0.02855     0.18536
  Hartree     8.39507     8.39486    10.65132    -0.00003    -0.00329     0.02138
  E(xc)      -5.97846    -5.97848    -5.75845    -0.00000    -0.00033     0.00211
  Local     -15.52474   -15.52349   -29.12910     0.00019     0.02008    -0.13035
  n-local    -5.35684    -5.35676    -6.30454     0.00001     0.00141    -0.00917
  augment     0.27791     0.27793     0.20680     0.00000     0.00011    -0.00069
  Kinetic    20.88076    20.88141    13.77892     0.00010     0.01061    -0.06886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02708    -0.02707    -0.03697     0.00000     0.00003    -0.00022
  in kB      -0.04339    -0.04337    -0.05923     0.00000     0.00005    -0.00035
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.059      -0.001       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
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.306E-01 0.205E+02   -.247E+00 0.381E-01 -.256E+02   0.489E-01 -.754E-02 0.506E+01   0.172E-04 -.264E-05 0.364E-05
   -.198E+00 0.306E-01 -.205E+02   0.247E+00 -.381E-01 0.256E+02   -.489E-01 0.754E-02 -.506E+01   -.171E-04 0.264E-05 -.268E-05
 -----------------------------------------------------------------------------------------------
   -.623E-07 -.115E-07 -.130E-05   0.000E+00 0.000E+00 0.000E+00   -.332E-08 -.108E-08 -.941E-07   0.458E-07 -.454E-08 0.961E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99637      5.00056      4.62502         0.000029     -0.000005      0.003271
      5.00363      4.99944      5.37498        -0.000029      0.000005     -0.003271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242876 eV

  energy  without entropy=       -6.77242876  energy(sigma->0) =       -6.77242876
 d Force =-0.1204909E-05[-0.213E-07,-0.239E-05]  d Energy =-0.5919516E-06-0.613E-06
 d Force = 0.2712373E-06[ 0.232E-03,-0.231E-03]  d Ewald  = 0.2712452E-06-0.788E-11
 


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


    POTLOK:  cpu time      0.1349: real time      0.1349


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.001430
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.60 K)
  nose potential ES     =        -0.000805
  nose kinetic   EPS    =         0.000761
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771042 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      0.0829: 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      1.1278: real time      1.1294


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




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


    POTLOK:  cpu time      0.0671: real time      0.0671
    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      0.1032: real time      0.1032
    MIXING:  cpu time      0.0889: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time      0.3334: real time      0.3334

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5343113E-06  (-0.1484695E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.48563E-03    rms(broyden)= 0.48228E-03
  rms(prec ) = 0.54328E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44125124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254640
  PAW double counting   =        23.32894703      -23.38033765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242767 eV

  energy without entropy =       -6.77242767  energy(sigma->0) =       -6.77242767


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




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


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1250: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4038811E-06  (-0.3756238E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44123668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254402
  PAW double counting   =        23.32899788      -23.38038835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155742
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242808 eV

  energy without entropy =       -6.77242808  energy(sigma->0) =       -6.77242808


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3751     alpha+bet : -0.0552

 val. band max:      -10.3057787078   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632592596   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1425194482
 Fermi energy:       -10.2277687836

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1633      0.00000
      3       0.3826      0.00000
      4       0.9558      0.00000
      5       0.9566      0.00000
      6       1.3550      0.00000
      7       1.3858      0.00000
      8       1.3904      0.00000
      9       1.9147      0.00000
     10       2.2829      0.00000
     11       2.2844      0.00000
     12       2.7036      0.00000
     13       2.7192      0.00000
     14       2.7628      0.00000
     15       2.8535      0.00000
     16       2.8790      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.000
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.000
 -0.000  -0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.001   0.372   0.006
 -0.410   0.058   0.000  -0.053  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.001
  0.006  -0.001  -0.000   0.001   0.000


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0954: 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      -2.72822    -2.73224    16.50599    -0.00063    -0.04310     0.27980
  Hartree     8.39535     8.39487    10.65104    -0.00007    -0.00499     0.03236
  E(xc)      -5.97842    -5.97847    -5.75848    -0.00001    -0.00052     0.00340
  Local     -15.52637   -15.52353   -29.12744     0.00044     0.03034    -0.19693
  n-local    -5.35696    -5.35676    -6.30442     0.00003     0.00214    -0.01388
  augment     0.27789     0.27792     0.20681     0.00000     0.00016    -0.00104
  Kinetic    20.87991    20.88140    13.77980     0.00023     0.01607    -0.10430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02708    -0.02706    -0.03696    -0.00000     0.00010    -0.00060
  in kB      -0.04339    -0.04335    -0.05921    -0.00000     0.00015    -0.00095
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.059      -0.001       0.000      -0.001

 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
 -----------------------------------------------------------------------------------------------
   0.300E+00 -.462E-01 0.205E+02   -.373E+00 0.575E-01 -.256E+02   0.744E-01 -.115E-01 0.506E+01   0.944E-04 -.139E-04 -.626E-05
   -.300E+00 0.462E-01 -.205E+02   0.373E+00 -.575E-01 0.256E+02   -.744E-01 0.115E-01 -.506E+01   -.938E-04 0.141E-04 0.576E-05
 -----------------------------------------------------------------------------------------------
   -.511E-06 -.270E-06 0.722E-06   0.000E+00 0.000E+00 0.000E+00   -.819E-07 -.521E-07 0.168E-06   0.628E-06 0.226E-06 -.503E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99452      5.00084      4.62504         0.000730     -0.000113      0.003268
      5.00548      4.99916      5.37496        -0.000730      0.000113     -0.003267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242808 eV

  energy  without entropy=       -6.77242808  energy(sigma->0) =       -6.77242808
 d Force =-0.1288036E-05[-0.262E-05, 0.390E-07]  d Energy =-0.6797980E-06-0.608E-06
 d Force = 0.4889039E-07[ 0.239E-03,-0.239E-03]  d Ewald  = 0.4888778E-07 0.262E-11
 


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


    POTLOK:  cpu time      0.1401: real time      0.1402


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


           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  =        -6.772428  see above
  kinetic energy EKIN   =         0.001486
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.24 K)
  nose potential ES     =        -0.001810
  nose kinetic   EPS    =         0.001710
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771042 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      0.0870: real time      0.0870
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.1249: real time      1.1264


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




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


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7029606E-06  (-0.1563183E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.47819E-03    rms(broyden)= 0.47414E-03
  rms(prec ) = 0.54306E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44126063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254819
  PAW double counting   =        23.32906087      -23.38045159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153614
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242697 eV

  energy without entropy =       -6.77242697  energy(sigma->0) =       -6.77242697


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5826275E-06  (-0.3815500E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552589
  -Hartree energ DENC   =       -27.44122378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254243
  PAW double counting   =        23.32908246      -23.38047283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242755 eV

  energy without entropy =       -6.77242755  energy(sigma->0) =       -6.77242755


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3754     alpha+bet : -0.0552

 val. band max:      -10.3057840780   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1634459390   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1423381390
 Fermi energy:       -10.2277759794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1634      0.00000
      3       0.3827      0.00000
      4       0.9558      0.00000
      5       0.9570      0.00000
      6       1.3547      0.00000
      7       1.3854      0.00000
      8       1.3899      0.00000
      9       1.9134      0.00000
     10       2.2820      0.00000
     11       2.2839      0.00000
     12       2.7011      0.00000
     13       2.7196      0.00000
     14       2.7655      0.00000
     15       2.8530      0.00000
     16       2.8787      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.000
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.000
 -0.000  -0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.001   0.372   0.007
 -0.410   0.058   0.000  -0.053  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.001
  0.007  -0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1371: real time      0.1372
    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      0.0114: real time      0.0114
    MIXING:  cpu time      0.0945: real time      0.0946
    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      -2.72490    -2.73216    16.50258    -0.00114    -0.05797     0.37636
  Hartree     8.39574     8.39488    10.65064    -0.00013    -0.00670     0.04349
  E(xc)      -5.97838    -5.97847    -5.75852    -0.00001    -0.00069     0.00451
  Local     -15.52873   -15.52359   -29.12503     0.00080     0.04079    -0.26483
  n-local    -5.35712    -5.35676    -6.30426     0.00006     0.00287    -0.01866
  augment     0.27787     0.27792     0.20682     0.00001     0.00022    -0.00140
  Kinetic    20.87868    20.88138    13.78107     0.00042     0.02159    -0.14016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02710    -0.02705    -0.03695     0.00000     0.00011    -0.00069
  in kB      -0.04342    -0.04334    -0.05920     0.00001     0.00017    -0.00111
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.059      -0.001       0.000      -0.001

 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
 -----------------------------------------------------------------------------------------------
   0.403E+00 -.621E-01 0.205E+02   -.502E+00 0.774E-01 -.255E+02   0.999E-01 -.154E-01 0.506E+01   0.106E-03 -.162E-04 -.104E-04
   -.403E+00 0.621E-01 -.205E+02   0.502E+00 -.774E-01 0.255E+02   -.999E-01 0.154E-01 -.506E+01   -.106E-03 0.162E-04 0.996E-05
 -----------------------------------------------------------------------------------------------
   -.224E-07 -.256E-07 0.573E-06   0.000E+00 0.000E+00 0.000E+00   0.158E-08 0.256E-08 0.136E-06   -.258E-07 0.103E-07 -.471E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99263      5.00114      4.62507         0.000755     -0.000117      0.003267
      5.00737      4.99886      5.37493        -0.000755      0.000117     -0.003267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242755 eV

  energy  without entropy=       -6.77242755  energy(sigma->0) =       -6.77242755
 d Force =-0.2658728E-05[-0.271E-05,-0.261E-05]  d Energy =-0.5242143E-06-0.213E-05
 d Force = 0.1426156E-06[ 0.250E-03,-0.250E-03]  d Ewald  = 0.1426182E-06-0.256E-11
 


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


    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  =        -6.772428  see above
  kinetic energy EKIN   =         0.001566
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.18 K)
  nose potential ES     =        -0.003216
  nose kinetic   EPS    =         0.003033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771044 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      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1327: real time      1.1342


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




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


    POTLOK:  cpu time      0.0670: real time      0.0671
    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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3389: real time      0.3390

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7327233E-06  (-0.1660612E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.49468E-03    rms(broyden)= 0.49051E-03
  rms(prec ) = 0.56245E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552570
  -Hartree energ DENC   =       -27.44126342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254894
  PAW double counting   =        23.32913949      -23.38053021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153316
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242624 eV

  energy without entropy =       -6.77242624  energy(sigma->0) =       -6.77242624


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1247: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6841541E-06  (-0.4059000E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552570
  -Hartree energ DENC   =       -27.44120525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253981
  PAW double counting   =        23.32914693      -23.38053717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158337
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242692 eV

  energy without entropy =       -6.77242692  energy(sigma->0) =       -6.77242692


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3759     alpha+bet : -0.0552

 val. band max:      -10.3057916835   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1637989013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1419927822
 Fermi energy:       -10.2277859680

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1638      0.00000
      3       0.3826      0.00000
      4       0.9558      0.00000
      5       0.9573      0.00000
      6       1.3544      0.00000
      7       1.3847      0.00000
      8       1.3894      0.00000
      9       1.9117      0.00000
     10       2.2810      0.00000
     11       2.2833      0.00000
     12       2.6984      0.00000
     13       2.7197      0.00000
     14       2.7679      0.00000
     15       2.8524      0.00000
     16       2.8783      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.000
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.000
 -0.000  -0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.001   0.372   0.009
 -0.410   0.058   0.000  -0.053  -0.001
 -0.001   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.001
  0.009  -0.001  -0.000   0.001   0.000


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0111: real time      0.0111
    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      -2.72044    -2.73205    16.49802    -0.00182    -0.07329     0.47583
  Hartree     8.39627     8.39490    10.65011    -0.00021    -0.00847     0.05496
  E(xc)      -5.97832    -5.97846    -5.75857    -0.00002    -0.00087     0.00566
  Local     -15.53189   -15.52367   -29.12181     0.00128     0.05157    -0.33477
  n-local    -5.35735    -5.35677    -6.30403     0.00009     0.00363    -0.02359
  augment     0.27784     0.27792     0.20683     0.00001     0.00027    -0.00177
  Kinetic    20.87704    20.88135    13.78275     0.00068     0.02728    -0.17709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02711    -0.02705    -0.03695     0.00001     0.00012    -0.00078
  in kB      -0.04343    -0.04333    -0.05920     0.00001     0.00019    -0.00124
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.038      -0.043      -0.059      -0.001       0.000      -0.001

 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
 -----------------------------------------------------------------------------------------------
   0.510E+00 -.785E-01 0.205E+02   -.635E+00 0.978E-01 -.255E+02   0.126E+00 -.194E-01 0.506E+01   0.109E-03 -.167E-04 -.155E-04
   -.510E+00 0.785E-01 -.205E+02   0.635E+00 -.978E-01 0.255E+02   -.126E+00 0.194E-01 -.506E+01   -.109E-03 0.167E-04 0.150E-04
 -----------------------------------------------------------------------------------------------
   -.226E-07 -.198E-07 0.581E-06   0.000E+00 0.000E+00 0.000E+00   -.954E-09 -.513E-08 0.109E-06   0.197E-07 0.215E-07 -.452E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99068      5.00144      4.62512         0.000789     -0.000123      0.003263
      5.00932      4.99856      5.37488        -0.000789      0.000123     -0.003263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242692 eV

  energy  without entropy=       -6.77242692  energy(sigma->0) =       -6.77242692
 d Force =-0.2790353E-05[-0.286E-05,-0.272E-05]  d Energy =-0.6311967E-06-0.216E-05
 d Force = 0.1941458E-06[ 0.265E-03,-0.265E-03]  d Ewald  = 0.1941491E-06-0.325E-11
 


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


    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  =        -6.772427  see above
  kinetic energy EKIN   =         0.001677
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.46 K)
  nose potential ES     =        -0.005021
  nose kinetic   EPS    =         0.004726
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771046 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      0.0827: 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      1.1179: real time      1.1195


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




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


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1016: real time      0.1016
    MIXING:  cpu time      0.0949: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time      0.3378: real time      0.3379

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5511438E-06  (-0.1791374E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.51492E-03    rms(broyden)= 0.51059E-03
  rms(prec ) = 0.58566E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552552
  -Hartree energ DENC   =       -27.44126835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255005
  PAW double counting   =        23.32925297      -23.38064372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242568 eV

  energy without entropy =       -6.77242568  energy(sigma->0) =       -6.77242568


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




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


    POTLOK:  cpu time      0.0494: real time      0.0495
    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
    --------------------------------------------
      LOOP:  cpu time      0.1232: real time      0.1233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7793887E-06  (-0.4317342E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552552
  -Hartree energ DENC   =       -27.44122086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254241
  PAW double counting   =        23.32927640      -23.38066672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156964
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242646 eV

  energy without entropy =       -6.77242646  energy(sigma->0) =       -6.77242646


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3764     alpha+bet : -0.0552

 val. band max:      -10.3057848186   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641964423   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1415883764
 Fermi energy:       -10.2277814278

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1642      0.00000
      3       0.3826      0.00000
      4       0.9557      0.00000
      5       0.9575      0.00000
      6       1.3540      0.00000
      7       1.3841      0.00000
      8       1.3890      0.00000
      9       1.9102      0.00000
     10       2.2801      0.00000
     11       2.2829      0.00000
     12       2.6964      0.00000
     13       2.7195      0.00000
     14       2.7693      0.00000
     15       2.8517      0.00000
     16       2.8779      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.000  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.002   0.372   0.011
 -0.410   0.058   0.000  -0.053  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.001
  0.011  -0.002  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1349: real time      0.1350
    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      0.0112: real time      0.0112
    MIXING:  cpu time      0.0950: real time      0.0950
    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      -2.71472    -2.73192    16.49216    -0.00270    -0.08920     0.57909
  Hartree     8.39694     8.39491    10.64942    -0.00031    -0.01030     0.06685
  E(xc)      -5.97826    -5.97846    -5.75864    -0.00003    -0.00106     0.00685
  Local     -15.53594   -15.52376   -29.11766     0.00190     0.06275    -0.40738
  n-local    -5.35763    -5.35678    -6.30374     0.00013     0.00442    -0.02870
  augment     0.27781     0.27791     0.20685     0.00001     0.00033    -0.00215
  Kinetic    20.87491    20.88129    13.78492     0.00101     0.03318    -0.21542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02705    -0.03694     0.00001     0.00013    -0.00086
  in kB      -0.04348    -0.04334    -0.05919     0.00001     0.00021    -0.00137
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.038      -0.043      -0.059      -0.001       0.000      -0.002

 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
 -----------------------------------------------------------------------------------------------
   0.620E+00 -.956E-01 0.205E+02   -.773E+00 0.119E+00 -.255E+02   0.154E+00 -.237E-01 0.506E+01   0.113E-03 -.173E-04 -.125E-04
   -.620E+00 0.956E-01 -.205E+02   0.773E+00 -.119E+00 0.255E+02   -.154E+00 0.237E-01 -.506E+01   -.113E-03 0.173E-04 0.121E-04
 -----------------------------------------------------------------------------------------------
   -.214E-07 0.148E-07 0.509E-06   0.000E+00 0.000E+00 0.000E+00   -.794E-09 0.312E-08 0.863E-07   0.147E-07 -.808E-08 -.390E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98865      5.00175      4.62518         0.000828     -0.000129      0.003256
      5.01135      4.99825      5.37482        -0.000828      0.000129     -0.003255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242646 eV

  energy  without entropy=       -6.77242646  energy(sigma->0) =       -6.77242646
 d Force =-0.2979503E-05[-0.306E-05,-0.290E-05]  d Energy =-0.4559092E-06-0.252E-05
 d Force = 0.1794047E-06[ 0.286E-03,-0.286E-03]  d Ewald  = 0.1794083E-06-0.366E-11
 


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


    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  =        -6.772426  see above
  kinetic energy EKIN   =         0.001823
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.16 K)
  nose potential ES     =        -0.007224
  nose kinetic   EPS    =         0.006781
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771047 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      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1158: real time      1.1175


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




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


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.1033
    MIXING:  cpu time      0.0948: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time      0.3405: real time      0.3406

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4952698E-06  (-0.1962253E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.53878E-03    rms(broyden)= 0.53424E-03
  rms(prec ) = 0.61278E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552523
  -Hartree energ DENC   =       -27.44126689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255009
  PAW double counting   =        23.32935489      -23.38074561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242519 eV

  energy without entropy =       -6.77242519  energy(sigma->0) =       -6.77242519


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




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


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1244: real time      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8808180E-06  (-0.4703280E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552523
  -Hartree energ DENC   =       -27.44122792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254367
  PAW double counting   =        23.32940116      -23.38079150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242607 eV

  energy without entropy =       -6.77242607  energy(sigma->0) =       -6.77242607


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3768     alpha+bet : -0.0552

 val. band max:      -10.3057815669   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644877623   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1412938046
 Fermi energy:       -10.2277797364

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1645      0.00000
      3       0.3825      0.00000
      4       0.9556      0.00000
      5       0.9577      0.00000
      6       1.3537      0.00000
      7       1.3836      0.00000
      8       1.3887      0.00000
      9       1.9089      0.00000
     10       2.2796      0.00000
     11       2.2828      0.00000
     12       2.6950      0.00000
     13       2.7193      0.00000
     14       2.7704      0.00000
     15       2.8512      0.00000
     16       2.8776      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.000  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.002   0.372   0.014
 -0.410   0.058   0.000  -0.053  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.002
  0.014  -0.002  -0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1323: real time      0.1323
    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      0.0827
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0950: real time      0.0950
    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      -2.70753    -2.73175    16.48479    -0.00380    -0.10583     0.68710
  Hartree     8.39778     8.39493    10.64855    -0.00044    -0.01222     0.07930
  E(xc)      -5.97817    -5.97846    -5.75873    -0.00005    -0.00125     0.00810
  Local     -15.54103   -15.52388   -29.11245     0.00268     0.07445    -0.48333
  n-local    -5.35798    -5.35679    -6.30338     0.00019     0.00525    -0.03405
  augment     0.27777     0.27791     0.20687     0.00002     0.00039    -0.00255
  Kinetic    20.87225    20.88123    13.78765     0.00141     0.03936    -0.25551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02716    -0.02705    -0.03694     0.00001     0.00015    -0.00094
  in kB      -0.04352    -0.04335    -0.05918     0.00001     0.00023    -0.00150
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.038      -0.043      -0.059      -0.001       0.000      -0.002

 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
 -----------------------------------------------------------------------------------------------
   0.736E+00 -.113E+00 0.205E+02   -.918E+00 0.141E+00 -.255E+02   0.182E+00 -.281E-01 0.505E+01   0.118E-03 -.180E-04 -.121E-04
   -.736E+00 0.113E+00 -.205E+02   0.918E+00 -.141E+00 0.255E+02   -.182E+00 0.281E-01 -.505E+01   -.118E-03 0.180E-04 0.117E-04
 -----------------------------------------------------------------------------------------------
   -.738E-08 0.670E-08 0.475E-06   0.000E+00 0.000E+00 0.000E+00   0.191E-08 0.798E-09 0.806E-07   0.635E-08 -.414E-08 -.369E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98654      5.00207      4.62525         0.000878     -0.000137      0.003249
      5.01346      4.99793      5.37475        -0.000878      0.000137     -0.003249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242607 eV

  energy  without entropy=       -6.77242607  energy(sigma->0) =       -6.77242607
 d Force =-0.3235316E-05[-0.334E-05,-0.313E-05]  d Energy =-0.3938405E-06-0.284E-05
 d Force = 0.2953973E-06[ 0.314E-03,-0.313E-03]  d Ewald  = 0.2953992E-06-0.184E-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  =        -6.772426  see above
  kinetic energy EKIN   =         0.002013
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.36 K)
  nose potential ES     =        -0.009823
  nose kinetic   EPS    =         0.009187
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771049 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      0.0827: 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      1.1167: real time      1.1182


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




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


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0473: real time      0.0473
     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      0.0951: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3397: real time      0.3398

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5346188E-06  (-0.2182534E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.56829E-03    rms(broyden)= 0.56349E-03
  rms(prec ) = 0.64617E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552492
  -Hartree energ DENC   =       -27.44126821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255057
  PAW double counting   =        23.32949902      -23.38088974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152766
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242465 eV

  energy without entropy =       -6.77242465  energy(sigma->0) =       -6.77242465


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9960950E-06  (-0.5198867E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552492
  -Hartree energ DENC   =       -27.44122507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254346
  PAW double counting   =        23.32955644      -23.38094674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242565 eV

  energy without entropy =       -6.77242565  energy(sigma->0) =       -6.77242565


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3771     alpha+bet : -0.0552

 val. band max:      -10.3057825453   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647079257   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1410746196
 Fermi energy:       -10.2277818580

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1647      0.00000
      3       0.3824      0.00000
      4       0.9556      0.00000
      5       0.9579      0.00000
      6       1.3535      0.00000
      7       1.3832      0.00000
      8       1.3885      0.00000
      9       1.9077      0.00000
     10       2.2791      0.00000
     11       2.2828      0.00000
     12       2.6937      0.00000
     13       2.7192      0.00000
     14       2.7714      0.00000
     15       2.8508      0.00000
     16       2.8774      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.000  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.002   0.372   0.016
 -0.410   0.058   0.000  -0.053  -0.002
 -0.002   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.002
  0.016  -0.002  -0.000   0.002   0.000


------------------------ 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      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0948: real time      0.0948
    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      -2.69861    -2.73153    16.47567    -0.00517    -0.12336     0.80091
  Hartree     8.39883     8.39496    10.64748    -0.00060    -0.01424     0.09242
  E(xc)      -5.97807    -5.97846    -5.75884    -0.00006    -0.00145     0.00942
  Local     -15.54734   -15.52403   -29.10599     0.00364     0.08677    -0.56336
  n-local    -5.35842    -5.35680    -6.30293     0.00026     0.00611    -0.03969
  augment     0.27772     0.27790     0.20690     0.00002     0.00046    -0.00297
  Kinetic    20.86895    20.88116    13.79103     0.00192     0.04587    -0.29776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02719    -0.02705    -0.03693     0.00001     0.00016    -0.00103
  in kB      -0.04356    -0.04335    -0.05917     0.00002     0.00026    -0.00165
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.037      -0.043      -0.059      -0.001       0.000      -0.002

 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
 -----------------------------------------------------------------------------------------------
   0.858E+00 -.132E+00 0.205E+02   -.107E+01 0.165E+00 -.255E+02   0.212E+00 -.327E-01 0.505E+01   0.124E-03 -.188E-04 -.140E-04
   -.858E+00 0.132E+00 -.205E+02   0.107E+01 -.165E+00 0.255E+02   -.212E+00 0.327E-01 -.505E+01   -.124E-03 0.188E-04 0.136E-04
 -----------------------------------------------------------------------------------------------
   -.114E-08 0.939E-08 0.481E-06   0.000E+00 0.000E+00 0.000E+00   0.321E-08 0.167E-08 0.769E-07   0.318E-08 -.105E-07 -.378E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98430      5.00242      4.62534         0.000939     -0.000146      0.003241
      5.01570      4.99758      5.37466        -0.000939      0.000146     -0.003241
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242565 eV

  energy  without entropy=       -6.77242565  energy(sigma->0) =       -6.77242565
 d Force =-0.3578601E-05[-0.372E-05,-0.344E-05]  d Energy =-0.4193419E-06-0.316E-05
 d Force = 0.3027657E-06[ 0.349E-03,-0.348E-03]  d Ewald  = 0.3027723E-06-0.664E-11
 


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


    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  =        -6.772426  see above
  kinetic energy EKIN   =         0.002257
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.19 K)
  nose potential ES     =        -0.012813
  nose kinetic   EPS    =         0.011932
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771050 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      0.0827: 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      1.1175: real time      1.1190


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




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


    POTLOK:  cpu time      0.0673: real time      0.0674
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1013: real time      0.1014
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6547643E-06  (-0.2464501E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.60433E-03    rms(broyden)= 0.59924E-03
  rms(prec ) = 0.68699E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552449
  -Hartree energ DENC   =       -27.44127013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255121
  PAW double counting   =        23.32969114      -23.38108187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242400 eV

  energy without entropy =       -6.77242400  energy(sigma->0) =       -6.77242400


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




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


    POTLOK:  cpu time      0.0495: real time      0.0496
    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
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3216: real time      0.3217

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1133574E-05  (-0.5835460E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.39842E-03    rms(broyden)= 0.39793E-03
  rms(prec ) = 0.46132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7996
  2.7996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552449
  -Hartree energ DENC   =       -27.44121759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254263
  PAW double counting   =        23.32975672      -23.38114696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157085
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242513 eV

  energy without entropy =       -6.77242513  energy(sigma->0) =       -6.77242513


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3233: real time      0.3234

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1752426E-05  (-0.5123204E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.37033E-04    rms(broyden)= 0.36684E-04
  rms(prec ) = 0.63466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8555
  1.0263  2.6847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552449
  -Hartree energ DENC   =       -27.44127022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255010
  PAW double counting   =        23.32993632      -23.38132705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242689 eV

  energy without entropy =       -6.77242689  energy(sigma->0) =       -6.77242689


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




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


    POTLOK:  cpu time      0.0501: real time      0.0501
    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
    --------------------------------------------
      LOOP:  cpu time      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6963947E-06  (-0.4932303E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552449
  -Hartree energ DENC   =       -27.44126587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254906
  PAW double counting   =        23.32989208      -23.38128277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153100
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242758 eV

  energy without entropy =       -6.77242758  energy(sigma->0) =       -6.77242758


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.3057655024   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1651212577   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1406442446
 Fermi energy:       -10.2277655498

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1651      0.00000
      3       0.3822      0.00000
      4       0.9553      0.00000
      5       0.9575      0.00000
      6       1.3528      0.00000
      7       1.3826      0.00000
      8       1.3883      0.00000
      9       1.9065      0.00000
     10       2.2789      0.00000
     11       2.2832      0.00000
     12       2.6946      0.00000
     13       2.7186      0.00000
     14       2.7697      0.00000
     15       2.8496      0.00000
     16       2.8773      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.000  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.003   0.372   0.018
 -0.410   0.058   0.000  -0.053  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.002
  0.018  -0.003  -0.000   0.002   0.000


------------------------ 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      0.0825: real time      0.0825
    FORHAR:  cpu time      0.0114: real time      0.0114
    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      -2.68764    -2.73127    16.46444    -0.00685    -0.14197     0.92173
  Hartree     8.40010     8.39499    10.64617    -0.00079    -0.01636     0.10618
  E(xc)      -5.97797    -5.97847    -5.75895    -0.00008    -0.00163     0.01059
  Local     -15.55507   -15.52421   -29.09806     0.00482     0.09982    -0.64805
  n-local    -5.35896    -5.35681    -6.30238     0.00034     0.00703    -0.04563
  augment     0.27767     0.27790     0.20694     0.00003     0.00053    -0.00342
  Kinetic    20.86493    20.88104    13.79513     0.00254     0.05268    -0.34201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02718    -0.02709    -0.03696     0.00001     0.00009    -0.00061
  in kB      -0.04355    -0.04340    -0.05922     0.00001     0.00015    -0.00098
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.036      -0.043      -0.059      -0.001       0.000      -0.001

 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
 -----------------------------------------------------------------------------------------------
   0.988E+00 -.152E+00 0.205E+02   -.123E+01 0.190E+00 -.255E+02   0.244E+00 -.376E-01 0.505E+01   0.103E-04 -.161E-05 0.187E-05
   -.988E+00 0.152E+00 -.205E+02   0.123E+01 -.190E+00 0.255E+02   -.244E+00 0.376E-01 -.505E+01   -.103E-04 0.161E-05 -.180E-05
 -----------------------------------------------------------------------------------------------
   -.255E-08 0.129E-09 -.970E-07   0.000E+00 0.000E+00 0.000E+00   0.921E-09 -.435E-09 -.117E-07   0.539E-09 0.783E-09 0.740E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98193      5.00278      4.62545         0.000174     -0.000031      0.003274
      5.01807      4.99722      5.37455        -0.000174      0.000031     -0.003274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242758 eV

  energy  without entropy=       -6.77242758  energy(sigma->0) =       -6.77242758
 d Force =-0.1991773E-05[-0.131E-06,-0.385E-05]  d Energy = 0.1931535E-05-0.392E-05
 d Force = 0.4328143E-06[ 0.394E-03,-0.393E-03]  d Ewald  = 0.4328243E-06-0.100E-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  =        -6.772428  see above
  kinetic energy EKIN   =         0.002570
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.83 K)
  nose potential ES     =        -0.016192
  nose kinetic   EPS    =         0.014998
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771051 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      0.0831: real time      0.0832
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7627: real time      1.7646


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




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


    POTLOK:  cpu time      0.0670: real time      0.0671
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.1035
    MIXING:  cpu time      0.0949: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time      0.3393: real time      0.3394

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9919429E-06  (-0.2811844E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418903 magnetization 

 Broyden mixing:
  rms(total) = 0.66102E-03    rms(broyden)= 0.65637E-03
  rms(prec ) = 0.73639E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552396
  -Hartree energ DENC   =       -27.44125758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254830
  PAW double counting   =        23.32980704      -23.38119767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242589 eV

  energy without entropy =       -6.77242589  energy(sigma->0) =       -6.77242589


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




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


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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) :-0.9167765E-06  (-0.7160538E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552396
  -Hartree energ DENC   =       -27.44113070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252950
  PAW double counting   =        23.32973021      -23.38112014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242681 eV

  energy without entropy =       -6.77242681  energy(sigma->0) =       -6.77242681


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3764     alpha+bet : -0.0552

 val. band max:      -10.3058230354   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641663547   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416566807
 Fermi energy:       -10.2278114072

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1642      0.00000
      3       0.3822      0.00000
      4       0.9556      0.00000
      5       0.9576      0.00000
      6       1.3531      0.00000
      7       1.3843      0.00000
      8       1.3899      0.00000
      9       1.9085      0.00000
     10       2.2814      0.00000
     11       2.2854      0.00000
     12       2.7003      0.00000
     13       2.7186      0.00000
     14       2.7650      0.00000
     15       2.8502      0.00000
     16       2.8792      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
 -2.342  -4.036   0.000  -0.009  -0.000
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.000  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.003   0.372   0.021
 -0.410   0.058   0.000  -0.053  -0.003
 -0.003   0.000   0.000  -0.000  -0.000
  0.372  -0.053  -0.000   0.048   0.003
  0.021  -0.003  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1342: real time      0.1342
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0131
    STRESS:  cpu time      0.0830: real time      0.0830
    FORHAR:  cpu time      0.0112: real time      0.0112
    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      -2.67418    -2.73096    16.45066    -0.00891    -0.16189     1.05102
  Hartree     8.40171     8.39504    10.64455    -0.00103    -0.01867     0.12122
  E(xc)      -5.97776    -5.97844    -5.75912    -0.00011    -0.00190     0.01233
  Local     -15.56462   -15.52446   -29.08831     0.00627     0.11386    -0.73920
  n-local    -5.35963    -5.35683    -6.30170     0.00044     0.00802    -0.05208
  augment     0.27762     0.27789     0.20699     0.00004     0.00060    -0.00390
  Kinetic    20.85994    20.88094    13.80032     0.00331     0.06015    -0.39052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02719    -0.02706    -0.03686     0.00001     0.00017    -0.00113
  in kB      -0.04356    -0.04336    -0.05906     0.00002     0.00028    -0.00182
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.035      -0.043      -0.059      -0.001       0.000      -0.002

 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+01 -.174E+00 0.205E+02   -.140E+01 0.216E+00 -.255E+02   0.279E+00 -.429E-01 0.505E+01   0.124E-03 -.189E-04 -.379E-04
   -.113E+01 0.174E+00 -.205E+02   0.140E+01 -.216E+00 0.255E+02   -.279E+00 0.429E-01 -.505E+01   -.124E-03 0.189E-04 0.379E-04
 -----------------------------------------------------------------------------------------------
   -.357E-07 0.119E-07 0.224E-08   0.000E+00 0.000E+00 0.000E+00   -.588E-08 0.221E-08 -.183E-08   0.428E-07 -.140E-07 -.218E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97939      5.00318      4.62558         0.001107     -0.000179      0.003242
      5.02061      4.99682      5.37442        -0.001107      0.000179     -0.003242
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242681 eV

  energy  without entropy=       -6.77242681  energy(sigma->0) =       -6.77242681
 d Force =-0.2463778E-05[-0.490E-05,-0.285E-07]  d Energy =-0.7715611E-06-0.169E-05
 d Force = 0.5318200E-06[ 0.453E-03,-0.452E-03]  d Ewald  = 0.5318299E-06-0.986E-11
 


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


    POTLOK:  cpu time      0.1357: real time      0.1358


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


           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  =        -6.772427  see above
  kinetic energy EKIN   =         0.002971
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.48 K)
  nose potential ES     =        -0.019953
  nose kinetic   EPS    =         0.018359
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771050 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      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1179: real time      1.1196


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




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


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1013: real time      0.1013
    MIXING:  cpu time      0.0948: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time      0.3390: real time      0.3392

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1914447E-05  (-0.3290971E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.69963E-03    rms(broyden)= 0.69382E-03
  rms(prec ) = 0.79221E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552338
  -Hartree energ DENC   =       -27.44128576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255375
  PAW double counting   =        23.33030603      -23.38169689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151091
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242398 eV

  energy without entropy =       -6.77242398  energy(sigma->0) =       -6.77242398


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




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


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3232: real time      0.3233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1314454E-05  (-0.7943097E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.46282E-03    rms(broyden)= 0.46224E-03
  rms(prec ) = 0.53315E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8202
  2.8202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552338
  -Hartree energ DENC   =       -27.44127743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255213
  PAW double counting   =        23.33048328      -23.38187386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242529 eV

  energy without entropy =       -6.77242529  energy(sigma->0) =       -6.77242529


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




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


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0320: real time      0.0321
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1463832E-05  (-0.6971095E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.44238E-04    rms(broyden)= 0.43838E-04
  rms(prec ) = 0.70230E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8556
  1.0297  2.6814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552338
  -Hartree energ DENC   =       -27.44126068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254858
  PAW double counting   =        23.33056083      -23.38195146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153384
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242676 eV

  energy without entropy =       -6.77242676  energy(sigma->0) =       -6.77242676


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




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


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0473: real time      0.0473
     EDDAV:  cpu time      0.0277: real time      0.0277
       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) :-0.7126890E-06  (-0.6253451E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552338
  -Hartree energ DENC   =       -27.44126170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254843
  PAW double counting   =        23.33053514      -23.38192577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242747 eV

  energy without entropy =       -6.77242747  energy(sigma->0) =       -6.77242747


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057666878   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1646219859   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1411447019
 Fermi energy:       -10.2277630286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1646      0.00000
      3       0.3822      0.00000
      4       0.9555      0.00000
      5       0.9582      0.00000
      6       1.3531      0.00000
      7       1.3829      0.00000
      8       1.3892      0.00000
      9       1.9064      0.00000
     10       2.2798      0.00000
     11       2.2850      0.00000
     12       2.6955      0.00000
     13       2.7193      0.00000
     14       2.7697      0.00000
     15       2.8495      0.00000
     16       2.8780      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.001  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.004   0.371   0.023
 -0.410   0.058   0.001  -0.052  -0.003
 -0.004   0.001   0.000  -0.000  -0.000
  0.371  -0.052  -0.000   0.048   0.003
  0.023  -0.003  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1341: real time      0.1341
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0144: real time      0.0144
    STRESS:  cpu time      0.0865: real time      0.0865
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      -2.65769    -2.73056    16.43378    -0.01144    -0.18333     1.19024
  Hartree     8.40362     8.39507    10.64257    -0.00132    -0.02112     0.13711
  E(xc)      -5.97762    -5.97846    -5.75930    -0.00013    -0.00211     0.01367
  Local     -15.57625   -15.52471   -29.07637     0.00804     0.12889    -0.83683
  n-local    -5.36043    -5.35684    -6.30086     0.00057     0.00908    -0.05893
  augment     0.27756     0.27789     0.20704     0.00005     0.00068    -0.00442
  Kinetic    20.85387    20.88078    13.80646     0.00424     0.06802    -0.44162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02721    -0.02709    -0.03695     0.00001     0.00012    -0.00077
  in kB      -0.04360    -0.04341    -0.05919     0.00002     0.00019    -0.00123
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.034      -0.043      -0.059      -0.002       0.000      -0.002

 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+01 -.197E+00 0.205E+02   -.159E+01 0.245E+00 -.255E+02   0.315E+00 -.485E-01 0.505E+01   0.136E-04 -.210E-05 0.817E-06
   -.128E+01 0.197E+00 -.205E+02   0.159E+01 -.245E+00 0.255E+02   -.315E+00 0.485E-01 -.505E+01   -.136E-04 0.211E-05 -.819E-06
 -----------------------------------------------------------------------------------------------
   0.289E-08 -.129E-08 0.241E-08   0.000E+00 0.000E+00 0.000E+00   0.146E-08 -.608E-09 0.253E-09   -.349E-08 0.154E-08 -.202E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97664      5.00360      4.62575         0.000221     -0.000042      0.003270
      5.02336      4.99640      5.37425        -0.000221      0.000042     -0.003270
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242747 eV

  energy  without entropy=       -6.77242747  energy(sigma->0) =       -6.77242747
 d Force =-0.2660176E-05[-0.167E-06,-0.515E-05]  d Energy = 0.6597519E-06-0.332E-05
 d Force = 0.5793683E-06[ 0.527E-03,-0.525E-03]  d Ewald  = 0.5793847E-06-0.164E-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  =        -6.772427  see above
  kinetic energy EKIN   =         0.003485
  kin. lattice  EKIN_LAT=         0.000000  (temperature   40.44 K)
  nose potential ES     =        -0.024091
  nose kinetic   EPS    =         0.021985
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771049 eV

  maximum distance moved by ions :      0.30E-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      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7783: real time      1.7800


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




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


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.0477: real time      0.0478
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1032
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3405: real time      0.3408

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2300475E-05  (-0.3866363E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.77487E-03    rms(broyden)= 0.76941E-03
  rms(prec ) = 0.86364E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552260
  -Hartree energ DENC   =       -27.44125828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254902
  PAW double counting   =        23.33047774      -23.38186838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153358
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242446 eV

  energy without entropy =       -6.77242446  energy(sigma->0) =       -6.77242446


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




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


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3234: real time      0.3236

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1397464E-05  (-0.9846772E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.51307E-03    rms(broyden)= 0.51249E-03
  rms(prec ) = 0.57917E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7970
  2.7970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552260
  -Hartree energ DENC   =       -27.44111538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252768
  PAW double counting   =        23.33047775      -23.38186754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61165740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242586 eV

  energy without entropy =       -6.77242586  energy(sigma->0) =       -6.77242586


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1631779E-05  (-0.7571227E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.41801E-04    rms(broyden)= 0.41323E-04
  rms(prec ) = 0.66099E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8472
  1.0255  2.6689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552260
  -Hartree energ DENC   =       -27.44128352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255210
  PAW double counting   =        23.33120041      -23.38259127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151423
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242749 eV

  energy without entropy =       -6.77242749  energy(sigma->0) =       -6.77242749


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5466573E-06  (-0.5426521E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552260
  -Hartree energ DENC   =       -27.44126866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254953
  PAW double counting   =        23.33109264      -23.38248338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152719
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242803 eV

  energy without entropy =       -6.77242803  energy(sigma->0) =       -6.77242803


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3765     alpha+bet : -0.0552

 val. band max:      -10.3057635938   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1642332570   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1415303367
 Fermi energy:       -10.2277545260

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1642      0.00000
      3       0.3821      0.00000
      4       0.9555      0.00000
      5       0.9582      0.00000
      6       1.3530      0.00000
      7       1.3836      0.00000
      8       1.3900      0.00000
      9       1.9070      0.00000
     10       2.2810      0.00000
     11       2.2864      0.00000
     12       2.6983      0.00000
     13       2.7193      0.00000
     14       2.7673      0.00000
     15       2.8494      0.00000
     16       2.8789      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.001
 -0.001  -0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.004   0.371   0.026
 -0.410   0.058   0.001  -0.052  -0.004
 -0.004   0.001   0.000  -0.001  -0.000
  0.371  -0.052  -0.001   0.048   0.003
  0.026  -0.004  -0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1396: real time      0.1397
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0868: real time      0.0868
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0981: 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      -2.63744    -2.73008    16.41304    -0.01455    -0.20659     1.34132
  Hartree     8.40599     8.39512    10.64014    -0.00168    -0.02380     0.15451
  E(xc)      -5.97739    -5.97845    -5.75954    -0.00017    -0.00237     0.01541
  Local     -15.59057   -15.52505   -29.06170     0.01023     0.14525    -0.94304
  n-local    -5.36143    -5.35686    -6.29984     0.00072     0.01023    -0.06641
  augment     0.27748     0.27788     0.20712     0.00006     0.00077    -0.00498
  Kinetic    20.84638    20.88060    13.81411     0.00540     0.07665    -0.49765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -0.02711    -0.03694     0.00001     0.00013    -0.00084
  in kB      -0.04363    -0.04343    -0.05918     0.00002     0.00020    -0.00135
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.032      -0.043      -0.059      -0.002       0.000      -0.002

 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+01 -.222E+00 0.204E+02   -.179E+01 0.276E+00 -.255E+02   0.355E+00 -.547E-01 0.505E+01   0.165E-04 -.252E-05 0.441E-05
   -.144E+01 0.222E+00 -.204E+02   0.179E+01 -.276E+00 0.255E+02   -.355E+00 0.547E-01 -.505E+01   -.165E-04 0.252E-05 -.441E-05
 -----------------------------------------------------------------------------------------------
   0.194E-08 0.856E-10 0.914E-08   0.000E+00 0.000E+00 0.000E+00   0.805E-09 -.147E-10 0.101E-08   -.192E-08 -.150E-09 -.690E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97367      5.00406      4.62595         0.000240     -0.000047      0.003261
      5.02633      4.99594      5.37405        -0.000240      0.000047     -0.003261
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242803 eV

  energy  without entropy=       -6.77242803  energy(sigma->0) =       -6.77242803
 d Force =-0.9070944E-07[-0.153E-06,-0.289E-07]  d Energy = 0.5627360E-06-0.653E-06
 d Force = 0.7800528E-06[ 0.623E-03,-0.621E-03]  d Ewald  = 0.7800780E-06-0.251E-10
 


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


    POTLOK:  cpu time      0.1396: real time      0.1396


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


           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  =        -6.772428  see above
  kinetic energy EKIN   =         0.004150
  kin. lattice  EKIN_LAT=         0.000000  (temperature   48.16 K)
  nose potential ES     =        -0.028597
  nose kinetic   EPS    =         0.025831
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771043 eV

  maximum distance moved by ions :      0.33E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7957: real time      1.7975


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




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


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3572126E-05  (-0.4636115E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.85371E-03    rms(broyden)= 0.84767E-03
  rms(prec ) = 0.95155E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552164
  -Hartree energ DENC   =       -27.44124762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254780
  PAW double counting   =        23.33092087      -23.38231143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242391 eV

  energy without entropy =       -6.77242391  energy(sigma->0) =       -6.77242391


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




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


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0274: real time      0.0274
       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      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1661611E-05  (-0.1073575E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.56006E-03    rms(broyden)= 0.55946E-03
  rms(prec ) = 0.63238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7813
  2.7813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552164
  -Hartree energ DENC   =       -27.44112943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252998
  PAW double counting   =        23.33108932      -23.38247908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164443
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242558 eV

  energy without entropy =       -6.77242558  energy(sigma->0) =       -6.77242558


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




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


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0273: real time      0.0273
       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      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1729338E-05  (-0.9015064E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.44492E-04    rms(broyden)= 0.43981E-04
  rms(prec ) = 0.71575E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8496
  1.0318  2.6674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552164
  -Hartree energ DENC   =       -27.44126368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254922
  PAW double counting   =        23.33179564      -23.38318638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153017
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242731 eV

  energy without entropy =       -6.77242731  energy(sigma->0) =       -6.77242731


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




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


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0273: real time      0.0273
       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) :-0.5859540E-06  (-0.6556959E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552164
  -Hartree energ DENC   =       -27.44125813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254805
  PAW double counting   =        23.33170096      -23.38309164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153520
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242789 eV

  energy without entropy =       -6.77242789  energy(sigma->0) =       -6.77242789


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3765     alpha+bet : -0.0552

 val. band max:      -10.3057676013   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641692836   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1415983178
 Fermi energy:       -10.2277592251

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1642      0.00000
      3       0.3821      0.00000
      4       0.9555      0.00000
      5       0.9587      0.00000
      6       1.3532      0.00000
      7       1.3833      0.00000
      8       1.3901      0.00000
      9       1.9064      0.00000
     10       2.2809      0.00000
     11       2.2869      0.00000
     12       2.6976      0.00000
     13       2.7196      0.00000
     14       2.7682      0.00000
     15       2.8493      0.00000
     16       2.8787      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.001
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.002
 -0.001  -0.001  -0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.005   0.371   0.029
 -0.410   0.058   0.001  -0.052  -0.004
 -0.005   0.001   0.000  -0.001  -0.000
  0.371  -0.052  -0.001   0.047   0.004
  0.029  -0.004  -0.000   0.004   0.000


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0863: real time      0.0863
    FORHAR:  cpu time      0.0118: real time      0.0119
    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      -2.61249    -2.72949    16.38750    -0.01837    -0.23201     1.50634
  Hartree     8.40892     8.39519    10.63714    -0.00212    -0.02672     0.17351
  E(xc)      -5.97711    -5.97844    -5.75983    -0.00021    -0.00267     0.01731
  Local     -15.60821   -15.52547   -29.04365     0.01291     0.16312    -1.05906
  n-local    -5.36266    -5.35689    -6.29858     0.00091     0.01149    -0.07458
  augment     0.27739     0.27788     0.20721     0.00007     0.00086    -0.00560
  Kinetic    20.83718    20.88038    13.82354     0.00681     0.08608    -0.55887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02725    -0.02710    -0.03692     0.00001     0.00014    -0.00094
  in kB      -0.04365    -0.04342    -0.05915     0.00002     0.00023    -0.00151
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.030      -0.043      -0.059      -0.002       0.000      -0.003

 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 -.249E+00 0.204E+02   -.202E+01 0.311E+00 -.255E+02   0.399E+00 -.615E-01 0.504E+01   0.181E-04 -.280E-05 0.148E-05
   -.162E+01 0.249E+00 -.204E+02   0.202E+01 -.311E+00 0.255E+02   -.399E+00 0.615E-01 -.504E+01   -.181E-04 0.280E-05 -.149E-05
 -----------------------------------------------------------------------------------------------
   0.371E-08 -.816E-09 0.956E-08   0.000E+00 0.000E+00 0.000E+00   0.145E-08 -.446E-09 0.873E-09   -.386E-08 0.896E-09 -.734E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97041      5.00456      4.62620         0.000254     -0.000052      0.003260
      5.02959      4.99544      5.37380        -0.000254      0.000052     -0.003260
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242789 eV

  energy  without entropy=       -6.77242789  energy(sigma->0) =       -6.77242789
 d Force =-0.3251988E-07[-0.806E-07, 0.155E-07]  d Energy =-0.1418795E-06 0.109E-06
 d Force = 0.9597385E-06[ 0.746E-03,-0.745E-03]  d Ewald  = 0.9597743E-06-0.358E-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  =        -6.772428  see above
  kinetic energy EKIN   =         0.005012
  kin. lattice  EKIN_LAT=         0.000000  (temperature   58.16 K)
  nose potential ES     =        -0.033459
  nose kinetic   EPS    =         0.029840
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771035 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      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.7969: real time      1.7987


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




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


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4537827E-05  (-0.5633681E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418898 magnetization 

 Broyden mixing:
  rms(total) = 0.93795E-03    rms(broyden)= 0.93134E-03
  rms(prec ) = 0.10458E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552053
  -Hartree energ DENC   =       -27.44125349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254921
  PAW double counting   =        23.33154737      -23.38293796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242277 eV

  energy without entropy =       -6.77242277  energy(sigma->0) =       -6.77242277


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




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


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0489: real time      0.0490
     EDDAV:  cpu time      0.0275: real time      0.0275
       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      0.3291: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2196367E-05  (-0.1386325E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.61879E-03    rms(broyden)= 0.61810E-03
  rms(prec ) = 0.69864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7879
  2.7879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552053
  -Hartree energ DENC   =       -27.44108060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252313
  PAW double counting   =        23.33168731      -23.38307681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61168495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242496 eV

  energy without entropy =       -6.77242496  energy(sigma->0) =       -6.77242496


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




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


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0984: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3296

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2060141E-05  (-0.1094934E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.49136E-04    rms(broyden)= 0.48555E-04
  rms(prec ) = 0.78812E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8480
  1.0270  2.6690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552053
  -Hartree energ DENC   =       -27.44127082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255072
  PAW double counting   =        23.33266702      -23.38405781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152309
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242702 eV

  energy without entropy =       -6.77242702  energy(sigma->0) =       -6.77242702


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6683230E-06  (-0.7932961E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552053
  -Hartree energ DENC   =       -27.44126174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254892
  PAW double counting   =        23.33253805      -23.38392875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153114
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242769 eV

  energy without entropy =       -6.77242769  energy(sigma->0) =       -6.77242769


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3769     alpha+bet : -0.0552

 val. band max:      -10.3057655691   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644751031   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1412904659
 Fermi energy:       -10.2277609339

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1645      0.00000
      3       0.3819      0.00000
      4       0.9555      0.00000
      5       0.9592      0.00000
      6       1.3531      0.00000
      7       1.3826      0.00000
      8       1.3897      0.00000
      9       1.9048      0.00000
     10       2.2802      0.00000
     11       2.2870      0.00000
     12       2.6959      0.00000
     13       2.7196      0.00000
     14       2.7697      0.00000
     15       2.8489      0.00000
     16       2.8781      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.002
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.002
 -0.001  -0.002  -0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.005   0.371   0.033
 -0.410   0.058   0.001  -0.052  -0.005
 -0.005   0.001   0.000  -0.001  -0.000
  0.371  -0.052  -0.001   0.047   0.004
  0.033  -0.005  -0.000   0.004   0.000


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0140: real time      0.0140
    STRESS:  cpu time      0.0861: real time      0.0861
    FORHAR:  cpu time      0.0121: real time      0.0121
    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      -2.58164    -2.72876    16.35592    -0.02310    -0.25994     1.68772
  Hartree     8.41254     8.39528    10.63344    -0.00266    -0.02994     0.19441
  E(xc)      -5.97676    -5.97844    -5.76019    -0.00027    -0.00299     0.01939
  Local     -15.63003   -15.52599   -29.02131     0.01624     0.18275    -1.18658
  n-local    -5.36418    -5.35692    -6.29703     0.00114     0.01287    -0.08356
  augment     0.27728     0.27787     0.20733     0.00008     0.00096    -0.00627
  Kinetic    20.82578    20.88011    13.83520     0.00857     0.09644    -0.62616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02727    -0.02710    -0.03690     0.00001     0.00016    -0.00105
  in kB      -0.04369    -0.04342    -0.05911     0.00002     0.00026    -0.00169
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.027      -0.043      -0.059      -0.003       0.000      -0.003

 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+01 -.279E+00 0.204E+02   -.226E+01 0.348E+00 -.255E+02   0.448E+00 -.690E-01 0.504E+01   0.201E-04 -.311E-05 0.242E-05
   -.181E+01 0.279E+00 -.204E+02   0.226E+01 -.348E+00 0.255E+02   -.448E+00 0.690E-01 -.504E+01   -.201E-04 0.311E-05 -.242E-05
 -----------------------------------------------------------------------------------------------
   0.107E-08 -.294E-09 0.403E-08   0.000E+00 0.000E+00 0.000E+00   0.397E-09 -.130E-09 0.378E-09   -.975E-09 0.292E-09 -.304E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96681      5.00511      4.62651         0.000268     -0.000059      0.003252
      5.03319      4.99489      5.37349        -0.000268      0.000059     -0.003252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242769 eV

  energy  without entropy=       -6.77242769  energy(sigma->0) =       -6.77242769
 d Force = 0.7701664E-07[ 0.217E-07, 0.132E-06]  d Energy =-0.1989503E-06 0.276E-06
 d Force = 0.1105337E-05[ 0.907E-03,-0.905E-03]  d Ewald  = 0.1105383E-05-0.463E-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  =        -6.772428  see above
  kinetic energy EKIN   =         0.006133
  kin. lattice  EKIN_LAT=         0.000000  (temperature   71.17 K)
  nose potential ES     =        -0.038664
  nose kinetic   EPS    =         0.033936
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771024 eV

  maximum distance moved by ions :      0.40E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.8004: real time      1.8022


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




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


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3483

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5609407E-05  (-0.6936248E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418896 magnetization 

 Broyden mixing:
  rms(total) = 0.10402E-02    rms(broyden)= 0.10328E-02
  rms(prec ) = 0.11598E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551909
  -Hartree energ DENC   =       -27.44125290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254985
  PAW double counting   =        23.33233152      -23.38372208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242141 eV

  energy without entropy =       -6.77242141  energy(sigma->0) =       -6.77242141


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




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


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2615720E-05  (-0.1727756E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.68694E-03    rms(broyden)= 0.68617E-03
  rms(prec ) = 0.77554E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7860
  2.7860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551909
  -Hartree energ DENC   =       -27.44104401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251851
  PAW double counting   =        23.33251304      -23.38390231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61171478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242403 eV

  energy without entropy =       -6.77242403  energy(sigma->0) =       -6.77242403


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




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


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0273: real time      0.0273
       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      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2759904E-05  (-0.1342331E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.53944E-04    rms(broyden)= 0.53287E-04
  rms(prec ) = 0.87241E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8473
  1.0249  2.6698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551909
  -Hartree energ DENC   =       -27.44128117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255269
  PAW double counting   =        23.33377487      -23.38516571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242679 eV

  energy without entropy =       -6.77242679  energy(sigma->0) =       -6.77242679


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




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


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1267: real time      0.1268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7717901E-06  (-0.9670096E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551909
  -Hartree energ DENC   =       -27.44126799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255021
  PAW double counting   =        23.33361271      -23.38500343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242756 eV

  energy without entropy =       -6.77242756  energy(sigma->0) =       -6.77242756


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3774     alpha+bet : -0.0552

 val. band max:      -10.3057622872   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649501929   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1408120943
 Fermi energy:       -10.2277626187

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1650      0.00000
      3       0.3818      0.00000
      4       0.9554      0.00000
      5       0.9596      0.00000
      6       1.3527      0.00000
      7       1.3817      0.00000
      8       1.3891      0.00000
      9       1.9027      0.00000
     10       2.2793      0.00000
     11       2.2870      0.00000
     12       2.6938      0.00000
     13       2.7195      0.00000
     14       2.7713      0.00000
     15       2.8481      0.00000
     16       2.8773      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.002
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.002
 -0.001  -0.002  -0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.006   0.370   0.037
 -0.410   0.058   0.001  -0.052  -0.005
 -0.006   0.001   0.000  -0.001  -0.000
  0.370  -0.052  -0.001   0.047   0.005
  0.037  -0.005  -0.000   0.005   0.000


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


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0141: real time      0.0141
    STRESS:  cpu time      0.0865: real time      0.0865
    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      -2.54332    -2.72785    16.31669    -0.02897    -0.29081     1.88823
  Hartree     8.41703     8.39539    10.62883    -0.00334    -0.03350     0.21750
  E(xc)      -5.97632    -5.97843    -5.76064    -0.00033    -0.00334     0.02169
  Local     -15.65713   -15.52663   -28.99357     0.02037     0.20446    -1.32755
  n-local    -5.36607    -5.35697    -6.29509     0.00143     0.01440    -0.09349
  augment     0.27713     0.27787     0.20748     0.00010     0.00108    -0.00702
  Kinetic    20.81163    20.87978    13.84969     0.01075     0.10789    -0.70055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02730    -0.02710    -0.03686     0.00001     0.00018    -0.00118
  in kB      -0.04374    -0.04342    -0.05906     0.00002     0.00028    -0.00189
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.023      -0.043      -0.059      -0.003       0.001      -0.004

 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
 -----------------------------------------------------------------------------------------------
   0.203E+01 -.313E+00 0.204E+02   -.253E+01 0.390E+00 -.254E+02   0.501E+00 -.772E-01 0.503E+01   0.224E-04 -.347E-05 0.383E-05
   -.203E+01 0.313E+00 -.204E+02   0.253E+01 -.390E+00 0.254E+02   -.501E+00 0.772E-01 -.503E+01   -.224E-04 0.347E-05 -.383E-05
 -----------------------------------------------------------------------------------------------
   -.387E-10 -.102E-09 0.772E-09   0.000E+00 0.000E+00 0.000E+00   -.321E-10 -.441E-10 0.140E-09   0.240E-09 0.579E-10 -.573E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96283      5.00572      4.62689         0.000285     -0.000069      0.003240
      5.03717      4.99428      5.37311        -0.000285      0.000069     -0.003240
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242756 eV

  energy  without entropy=       -6.77242756  energy(sigma->0) =       -6.77242756
 d Force = 0.2134053E-06[ 0.132E-06, 0.295E-06]  d Energy =-0.1303159E-06 0.344E-06
 d Force = 0.1445263E-05[ 0.112E-02,-0.111E-02]  d Ewald  = 0.1445347E-05-0.843E-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  =        -6.772428  see above
  kinetic energy EKIN   =         0.007599
  kin. lattice  EKIN_LAT=         0.000000  (temperature   88.19 K)
  nose potential ES     =        -0.044193
  nose kinetic   EPS    =         0.038013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771008 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      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.8014: real time      1.8032


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




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


    POTLOK:  cpu time      0.0675: real time      0.0684
    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      0.1045: real time      0.1045
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3454

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7056980E-05  (-0.8644945E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418894 magnetization 

 Broyden mixing:
  rms(total) = 0.11618E-02    rms(broyden)= 0.11536E-02
  rms(prec ) = 0.12954E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551736
  -Hartree energ DENC   =       -27.44125230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255070
  PAW double counting   =        23.33335134      -23.38474187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153138
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77241973 eV

  energy without entropy =       -6.77241973  energy(sigma->0) =       -6.77241973


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




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


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3468687E-05  (-0.2144842E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.76677E-03    rms(broyden)= 0.76591E-03
  rms(prec ) = 0.86564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7846
  2.7846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551736
  -Hartree energ DENC   =       -27.44102777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251698
  PAW double counting   =        23.33366882      -23.38505790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61172711
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242320 eV

  energy without entropy =       -6.77242320  energy(sigma->0) =       -6.77242320


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    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
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3334379E-05  (-0.1673126E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.60088E-04    rms(broyden)= 0.59356E-04
  rms(prec ) = 0.97421E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8474
  1.0250  2.6698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551736
  -Hartree energ DENC   =       -27.44128605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255386
  PAW double counting   =        23.33517779      -23.38656865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150727
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242654 eV

  energy without entropy =       -6.77242654  energy(sigma->0) =       -6.77242654


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




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


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9438792E-06  (-0.1215621E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551736
  -Hartree energ DENC   =       -27.44127174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255113
  PAW double counting   =        23.33498810      -23.38637882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242748 eV

  energy without entropy =       -6.77242748  energy(sigma->0) =       -6.77242748


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3781     alpha+bet : -0.0552

 val. band max:      -10.3057599679   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655500103   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1402099576
 Fermi energy:       -10.2277662434

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1656      0.00000
      3       0.3816      0.00000
      4       0.9552      0.00000
      5       0.9601      0.00000
      6       1.3522      0.00000
      7       1.3806      0.00000
      8       1.3884      0.00000
      9       1.9003      0.00000
     10       2.2782      0.00000
     11       2.2870      0.00000
     12       2.6915      0.00000
     13       2.7194      0.00000
     14       2.7730      0.00000
     15       2.8472      0.00000
     16       2.8763      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.002
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.002
 -0.001  -0.002  -0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.006   0.370   0.041
 -0.410   0.058   0.001  -0.052  -0.006
 -0.006   0.001   0.000  -0.001  -0.000
  0.370  -0.052  -0.001   0.047   0.005
  0.041  -0.006  -0.000   0.005   0.001


------------------------ 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      0.0135: real time      0.0135
    STRESS:  cpu time      0.0849: real time      0.0849
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      -2.49547    -2.72672    16.26771    -0.03630    -0.32511     2.11104
  Hartree     8.42265     8.39552    10.62309    -0.00418    -0.03745     0.24317
  E(xc)      -5.97577    -5.97842    -5.76120    -0.00042    -0.00374     0.02425
  Local     -15.69097   -15.52743   -28.95893     0.02552     0.22858    -1.48420
  n-local    -5.36843    -5.35702    -6.29268     0.00179     0.01610    -0.10452
  augment     0.27696     0.27787     0.20767     0.00013     0.00120    -0.00785
  Kinetic    20.79396    20.87936    13.86778     0.01347     0.12062    -0.78321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02734    -0.02710    -0.03682     0.00001     0.00020    -0.00132
  in kB      -0.04380    -0.04342    -0.05899     0.00002     0.00032    -0.00211
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.018      -0.043      -0.059      -0.004       0.001      -0.005

 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
 -----------------------------------------------------------------------------------------------
   0.227E+01 -.350E+00 0.204E+02   -.284E+01 0.437E+00 -.254E+02   0.561E+00 -.865E-01 0.503E+01   0.250E-04 -.390E-05 0.425E-05
   -.227E+01 0.350E+00 -.204E+02   0.284E+01 -.437E+00 0.254E+02   -.561E+00 0.865E-01 -.503E+01   -.250E-04 0.390E-05 -.424E-05
 -----------------------------------------------------------------------------------------------
   -.593E-09 0.293E-10 -.206E-08   0.000E+00 0.000E+00 0.000E+00   -.190E-09 0.200E-10 -.188E-09   0.830E-09 -.127E-09 0.159E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95839      5.00641      4.62737         0.000313     -0.000078      0.003228
      5.04161      4.99359      5.37263        -0.000313      0.000078     -0.003228
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242748 eV

  energy  without entropy=       -6.77242748  energy(sigma->0) =       -6.77242748
 d Force = 0.3465251E-06[ 0.210E-06, 0.483E-06]  d Energy =-0.8182490E-07 0.428E-06
 d Force = 0.1730432E-05[ 0.139E-02,-0.139E-02]  d Ewald  = 0.1730550E-05-0.118E-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  =        -6.772427  see above
  kinetic energy EKIN   =         0.009527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  110.56 K)
  nose potential ES     =        -0.050023
  nose kinetic   EPS    =         0.041935
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770988 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      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7914: real time      1.7941


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




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


    POTLOK:  cpu time      0.0681: real time      0.0682
    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
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9041684E-05  (-0.1089501E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418893 magnetization 

 Broyden mixing:
  rms(total) = 0.13051E-02    rms(broyden)= 0.12959E-02
  rms(prec ) = 0.14552E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44125451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255221
  PAW double counting   =        23.33468120      -23.38607170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77241750 eV

  energy without entropy =       -6.77241750  energy(sigma->0) =       -6.77241750


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




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


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3315: real time      0.3317

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4692179E-05  (-0.2682848E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.86046E-03    rms(broyden)= 0.85950E-03
  rms(prec ) = 0.97139E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7825
  2.7825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44101517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251620
  PAW double counting   =        23.33518482      -23.38657370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61173589
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242219 eV

  energy without entropy =       -6.77242219  energy(sigma->0) =       -6.77242219


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




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


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1042
    MIXING:  cpu time      0.0990: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3295: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3989219E-05  (-0.2108441E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.67236E-04    rms(broyden)= 0.66416E-04
  rms(prec ) = 0.10942E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8475
  1.0252  2.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44129244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255532
  PAW double counting   =        23.33697524      -23.38836610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149975
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242618 eV

  energy without entropy =       -6.77242618  energy(sigma->0) =       -6.77242618


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1171898E-05  (-0.1491216E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.39598E-04    rms(broyden)= 0.39537E-04
  rms(prec ) = 0.79623E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2203
  1.0113  3.1480  2.5017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44127685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255231
  PAW double counting   =        23.33675364      -23.38814436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151365
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242735 eV

  energy without entropy =       -6.77242735  energy(sigma->0) =       -6.77242735


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2158832E-05  (-0.7393020E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10048E-04    rms(broyden)= 0.10036E-04
  rms(prec ) = 0.23859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0834
  3.3691  2.6661  1.0010  1.2976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44125232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254729
  PAW double counting   =        23.33639162      -23.38778210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153556
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242951 eV

  energy without entropy =       -6.77242951  energy(sigma->0) =       -6.77242951


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.1000: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      0.3299: real time      0.3300

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1225572E-05  (-0.2147392E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.82664E-05    rms(broyden)= 0.82659E-05
  rms(prec ) = 0.13132E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3727
  4.4249  2.9215  2.5530  1.0092  0.9549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44125110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254642
  PAW double counting   =        23.33641205      -23.38780256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153711
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243073 eV

  energy without entropy =       -6.77243073  energy(sigma->0) =       -6.77243073


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1309: real time      0.1310

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5608159E-06  (-0.7721006E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551513
  -Hartree energ DENC   =       -27.44125386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254656
  PAW double counting   =        23.33650228      -23.38789286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243129 eV

  energy without entropy =       -6.77243129  energy(sigma->0) =       -6.77243129


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3766     alpha+bet : -0.0552

 val. band max:      -10.3057674847   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644810908   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1412863939
 Fermi energy:       -10.2277381591

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1645      0.00000
      3       0.3819      0.00000
      4       0.9550      0.00000
      5       0.9572      0.00000
      6       1.3490      0.00000
      7       1.3839      0.00000
      8       1.3933      0.00000
      9       1.9058      0.00000
     10       2.2838      0.00000
     11       2.2916      0.00000
     12       2.7093      0.00000
     13       2.7174      0.00000
     14       2.7552      0.00000
     15       2.8445      0.00000
     16       2.8823      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.002
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.002
 -0.001  -0.002  -0.000   0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.007   0.369   0.046
 -0.410   0.058   0.001  -0.052  -0.007
 -0.007   0.001   0.000  -0.001  -0.000
  0.369  -0.052  -0.001   0.047   0.006
  0.046  -0.007  -0.000   0.006   0.001


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


    CHARGE:  cpu time      0.1350: real time      0.1350
    FORLOC:  cpu time      0.0119: real time      0.0120
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0994: real time      0.0994
    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      -2.43543    -2.72530    16.20624    -0.04550    -0.36340     2.35970
  Hartree     8.42968     8.39568    10.61589    -0.00524    -0.04185     0.27176
  E(xc)      -5.97508    -5.97840    -5.76190    -0.00052    -0.00418     0.02712
  Local     -15.73342   -15.52843   -28.91547     0.03199     0.25548    -1.65896
  n-local    -5.37139    -5.35709    -6.28965     0.00225     0.01799    -0.11683
  augment     0.27675     0.27786     0.20790     0.00016     0.00134    -0.00878
  Kinetic    20.77182    20.87883    13.89043     0.01688     0.13479    -0.87527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02732    -0.02709    -0.03682     0.00001     0.00019    -0.00126
  in kB      -0.04378    -0.04340    -0.05899     0.00001     0.00030    -0.00203
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.011      -0.043      -0.059      -0.005       0.001      -0.006

 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
 -----------------------------------------------------------------------------------------------
   0.255E+01 -.392E+00 0.203E+02   -.317E+01 0.489E+00 -.254E+02   0.628E+00 -.968E-01 0.502E+01   -.808E-06 0.102E-06 0.320E-05
   -.255E+01 0.392E+00 -.203E+02   0.317E+01 -.489E+00 0.254E+02   -.628E+00 0.968E-01 -.502E+01   0.808E-06 -.102E-06 -.320E-05
 -----------------------------------------------------------------------------------------------
   -.219E-09 0.248E-09 -.123E-08   0.000E+00 0.000E+00 0.000E+00   -.226E-10 0.567E-10 -.143E-09   0.157E-09 -.737E-10 0.115E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95342      5.00717      4.62797         0.000339     -0.000079      0.003215
      5.04658      4.99283      5.37203        -0.000339      0.000079     -0.003215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243129 eV

  energy  without entropy=       -6.77243129  energy(sigma->0) =       -6.77243129
 d Force = 0.5225842E-06[ 0.389E-06, 0.657E-06]  d Energy = 0.3812952E-05-0.329E-05
 d Force = 0.2224785E-05[ 0.175E-02,-0.175E-02]  d Ewald  = 0.2224978E-05-0.193E-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  =        -6.772431  see above
  kinetic energy EKIN   =         0.012068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  140.05 K)
  nose potential ES     =        -0.056120
  nose kinetic   EPS    =         0.045518
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770964 eV

  maximum distance moved by ions :      0.57E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.398 BETA=-1.425
    WAVPRE:  cpu time      0.0837: real time      0.0837
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      2.7901: real time      2.7923


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0679: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3470: real time      0.3473

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5363699E-05  (-0.6508589E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.22924E-04    rms(broyden)= 0.22861E-04
  rms(prec ) = 0.53632E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551235
  -Hartree energ DENC   =       -27.44122130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254603
  PAW double counting   =        23.33876493      -23.39015547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155834
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242537 eV

  energy without entropy =       -6.77242537  energy(sigma->0) =       -6.77242537


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




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


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.1044
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1642810E-05  (-0.2128832E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.16417E-04    rms(broyden)= 0.16413E-04
  rms(prec ) = 0.42756E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7169
  2.7169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551235
  -Hartree energ DENC   =       -27.44124283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254814
  PAW double counting   =        23.33873847      -23.39012907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154049
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242701 eV

  energy without entropy =       -6.77242701  energy(sigma->0) =       -6.77242701


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4124842E-05  (-0.1225614E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.59533E-05    rms(broyden)= 0.59529E-05
  rms(prec ) = 0.13491E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5195
  1.4406  3.5983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551235
  -Hartree energ DENC   =       -27.44127118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254968
  PAW double counting   =        23.33862741      -23.39001796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243114 eV

  energy without entropy =       -6.77243114  energy(sigma->0) =       -6.77243114


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




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


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7089477E-06  (-0.8476100E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551235
  -Hartree energ DENC   =       -27.44126128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254774
  PAW double counting   =        23.33862313      -23.39001363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152657
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243185 eV

  energy without entropy =       -6.77243185  energy(sigma->0) =       -6.77243185


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.3057632866   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1657741710   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1399891156
 Fermi energy:       -10.2277907012

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1658      0.00000
      3       0.3824      0.00000
      4       0.9527      0.00000
      5       0.9544      0.00000
      6       1.3547      0.00000
      7       1.3819      0.00000
      8       1.3872      0.00000
      9       1.9237      0.00000
     10       2.2700      0.00000
     11       2.2818      0.00000
     12       2.7156      0.00000
     13       2.7161      0.00000
     14       2.7460      0.00000
     15       2.8544      0.00000
     16       2.8727      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.003
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.003
 -0.001  -0.003  -0.000   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.008   0.368   0.052
 -0.410   0.058   0.001  -0.052  -0.007
 -0.008   0.001   0.000  -0.001  -0.000
  0.368  -0.052  -0.001   0.047   0.007
  0.052  -0.007  -0.000   0.007   0.001


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


    CHARGE:  cpu time      0.1357: real time      0.1357
    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      0.0116: 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      -2.35970    -2.72350    16.12871    -0.05711    -0.40626     2.63813
  Hartree     8.43856     8.39589    10.60680    -0.00658    -0.04679     0.30382
  E(xc)      -5.97422    -5.97838    -5.76279    -0.00066    -0.00467     0.03031
  Local     -15.78697   -15.52970   -28.86065     0.04015     0.28561    -1.85471
  n-local    -5.37512    -5.35717    -6.28583     0.00282     0.02011    -0.13061
  augment     0.27650     0.27786     0.20819     0.00020     0.00150    -0.00982
  Kinetic    20.74387    20.87817    13.91904     0.02118     0.15069    -0.97854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02734    -0.02709    -0.03678     0.00001     0.00021    -0.00141
  in kB      -0.04380    -0.04340    -0.05892     0.00002     0.00033    -0.00226
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.002      -0.042      -0.058      -0.006       0.001      -0.008

 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
 -----------------------------------------------------------------------------------------------
   0.285E+01 -.439E+00 0.203E+02   -.356E+01 0.548E+00 -.253E+02   0.704E+00 -.108E+00 0.501E+01   -.208E-05 0.350E-06 0.175E-05
   -.285E+01 0.439E+00 -.203E+02   0.356E+01 -.548E+00 0.253E+02   -.704E+00 0.108E+00 -.501E+01   0.208E-05 -.349E-06 -.175E-05
 -----------------------------------------------------------------------------------------------
   0.101E-08 -.625E-09 -.331E-09   0.000E+00 0.000E+00 0.000E+00   0.416E-09 -.222E-09 -.115E-09   -.110E-08 0.420E-09 0.268E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94782      5.00804      4.62874         0.000393     -0.000082      0.003198
      5.05218      4.99196      5.37126        -0.000393      0.000082     -0.003198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243185 eV

  energy  without entropy=       -6.77243185  energy(sigma->0) =       -6.77243185
 d Force = 0.6511344E-06[ 0.332E-06, 0.971E-06]  d Energy = 0.5520850E-06 0.990E-07
 d Force = 0.2786621E-05[ 0.223E-02,-0.223E-02]  d Ewald  = 0.2786933E-05-0.312E-09
 


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


    POTLOK:  cpu time      0.1396: real time      0.1396


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


           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  =        -6.772432  see above
  kinetic energy EKIN   =         0.015421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  178.96 K)
  nose potential ES     =        -0.062443
  nose kinetic   EPS    =         0.048523
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770930 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      0.0846: real time      0.0847
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7978: real time      1.7998


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1068: real time      0.1068
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3527: real time      0.3528

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1802879E-05  (-0.1050128E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.14815E-04    rms(broyden)= 0.14792E-04
  rms(prec ) = 0.33606E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550892
  -Hartree energ DENC   =       -27.44126099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254912
  PAW double counting   =        23.34127251      -23.39266291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242933 eV

  energy without entropy =       -6.77242933  energy(sigma->0) =       -6.77242933


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




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


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0307: real time      0.0307
       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) :-0.9241343E-06  (-0.5211181E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550892
  -Hartree energ DENC   =       -27.44130577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255535
  PAW double counting   =        23.34138083      -23.39277147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243026 eV

  energy without entropy =       -6.77243026  energy(sigma->0) =       -6.77243026


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.3057422741   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1667297270   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1390125471
 Fermi energy:       -10.2278174829

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1667      0.00000
      3       0.3798      0.00000
      4       0.9548      0.00000
      5       0.9624      0.00000
      6       1.3622      0.00000
      7       1.3698      0.00000
      8       1.3836      0.00000
      9       1.9142      0.00000
     10       2.2689      0.00000
     11       2.2783      0.00000
     12       2.6958      0.00000
     13       2.7207      0.00000
     14       2.7692      0.00000
     15       2.8499      0.00000
     16       2.8646      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
 -2.342  -4.036   0.000  -0.009  -0.001
 -4.036  -6.870   0.000  -0.018  -0.003
  0.000   0.000  -0.339  -0.000  -0.000
 -0.009  -0.018  -0.000  -0.319   0.003
 -0.001  -0.003  -0.000   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.009   0.368   0.058
 -0.410   0.058   0.001  -0.052  -0.008
 -0.009   0.001   0.000  -0.001  -0.000
  0.368  -0.052  -0.001   0.047   0.007
  0.058  -0.008  -0.000   0.007   0.001


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


    CHARGE:  cpu time      0.1370: 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      0.0834: real time      0.0834
    FORHAR:  cpu time      0.0113: real time      0.0113
    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      -2.26380    -2.72123    16.03054    -0.07180    -0.45433     2.95048
  Hartree     8.44981     8.39616    10.59528    -0.00827    -0.05232     0.33981
  E(xc)      -5.97313    -5.97836    -5.76392    -0.00082    -0.00522     0.03390
  Local     -15.85478   -15.53130   -28.79123     0.05048     0.31941    -2.07431
  n-local    -5.37985    -5.35728    -6.28099     0.00355     0.02249    -0.14608
  augment     0.27617     0.27785     0.20856     0.00026     0.00168    -0.01097
  Kinetic    20.70847    20.87733    13.95529     0.02663     0.16853    -1.09445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02737    -0.02709    -0.03672     0.00002     0.00024    -0.00163
  in kB      -0.04385    -0.04340    -0.05883     0.00004     0.00038    -0.00261
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.     0.009      -0.042      -0.058      -0.008       0.002      -0.011

 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
 -----------------------------------------------------------------------------------------------
   0.320E+01 -.493E+00 0.202E+02   -.399E+01 0.614E+00 -.252E+02   0.789E+00 -.122E+00 0.499E+01   -.146E-04 0.235E-05 0.809E-05
   -.320E+01 0.493E+00 -.202E+02   0.399E+01 -.614E+00 0.252E+02   -.789E+00 0.122E+00 -.499E+01   0.146E-04 -.236E-05 -.808E-05
 -----------------------------------------------------------------------------------------------
   -.300E-08 0.272E-08 -.157E-07   0.000E+00 0.000E+00 0.000E+00   -.655E-09 0.697E-09 -.189E-08   -.416E-08 -.354E-08 0.136E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94148      5.00901      4.62970         0.000430     -0.000086      0.003188
      5.05852      4.99099      5.37030        -0.000430      0.000086     -0.003188
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243026 eV

  energy  without entropy=       -6.77243026  energy(sigma->0) =       -6.77243026
 d Force = 0.8046317E-06[ 0.555E-06, 0.105E-05]  d Energy =-0.1587693E-05 0.239E-05
 d Force = 0.3422325E-05[ 0.286E-02,-0.286E-02]  d Ewald  = 0.3422805E-05-0.480E-09
 


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


    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  =        -6.772430  see above
  kinetic energy EKIN   =         0.019836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.18 K)
  nose potential ES     =        -0.068936
  nose kinetic   EPS    =         0.050647
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770884 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=-1.459
    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      1.1444: real time      1.1461


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0692: real time      0.0693
    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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3304152E-05  (-0.2195338E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.23337E-04    rms(broyden)= 0.23271E-04
  rms(prec ) = 0.54391E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550455
  -Hartree energ DENC   =       -27.44133481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256275
  PAW double counting   =        23.34449330      -23.39588392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242603 eV

  energy without entropy =       -6.77242603  energy(sigma->0) =       -6.77242603


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0489: 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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1839774E-05  (-0.1362867E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.15014E-04    rms(broyden)= 0.15008E-04
  rms(prec ) = 0.41743E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9526
  0.9526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550455
  -Hartree energ DENC   =       -27.44122031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254469
  PAW double counting   =        23.34435001      -23.39574005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155320
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242787 eV

  energy without entropy =       -6.77242787  energy(sigma->0) =       -6.77242787


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    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      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2003297E-05  (-0.1597421E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.10088E-04    rms(broyden)= 0.10087E-04
  rms(prec ) = 0.30023E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2959
  0.9801  3.6118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550455
  -Hartree energ DENC   =       -27.44124803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254778
  PAW double counting   =        23.34447628      -23.39586656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153032
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242987 eV

  energy without entropy =       -6.77242987  energy(sigma->0) =       -6.77242987


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3341: real time      0.3343

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3337440E-05  (-0.9512707E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.46914E-05    rms(broyden)= 0.46913E-05
  rms(prec ) = 0.66394E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3758
  4.2589  1.0365  1.8319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550455
  -Hartree energ DENC   =       -27.44129116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255265
  PAW double counting   =        23.34465356      -23.39604429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243321 eV

  energy without entropy =       -6.77243321  energy(sigma->0) =       -6.77243321


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0484: 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      0.1293: real time      0.1294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1869825E-06  (-0.1227214E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550455
  -Hartree energ DENC   =       -27.44125277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254680
  PAW double counting   =        23.34451930      -23.39590973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243340 eV

  energy without entropy =       -6.77243340  energy(sigma->0) =       -6.77243340


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3757     alpha+bet : -0.0552

 val. band max:      -10.3057639909   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639648198   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1417991711
 Fermi energy:       -10.2277475820

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1640      0.00000
      3       0.3812      0.00000
      4       0.9552      0.00000
      5       0.9578      0.00000
      6       1.3551      0.00000
      7       1.3835      0.00000
      8       1.3913      0.00000
      9       1.9098      0.00000
     10       2.2860      0.00000
     11       2.2881      0.00000
     12       2.7101      0.00000
     13       2.7164      0.00000
     14       2.7543      0.00000
     15       2.8536      0.00000
     16       2.8801      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
 -2.342  -4.036   0.000  -0.009  -0.002
 -4.036  -6.870   0.000  -0.018  -0.003
  0.000   0.000  -0.339  -0.001  -0.000
 -0.009  -0.018  -0.001  -0.320   0.003
 -0.002  -0.003  -0.000   0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.010   0.366   0.065
 -0.410   0.058   0.001  -0.052  -0.009
 -0.010   0.001   0.000  -0.001  -0.000
  0.366  -0.052  -0.001   0.046   0.008
  0.065  -0.009  -0.000   0.008   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      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0992: 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      -2.14198    -2.71834    15.90583    -0.09046    -0.50827     3.30089
  Hartree     8.46409     8.39649    10.58065    -0.01042    -0.05853     0.38015
  E(xc)      -5.97173    -5.97832    -5.76534    -0.00104    -0.00584     0.03793
  Local     -15.94093   -15.53334   -28.70303     0.06360     0.35733    -2.32065
  n-local    -5.38585    -5.35742    -6.27484     0.00447     0.02516    -0.16342
  augment     0.27572     0.27783     0.20902     0.00034     0.00188    -0.01227
  Kinetic    20.66349    20.87626    14.00132     0.03355     0.18853    -1.22438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02744    -0.02709    -0.03665     0.00004     0.00026    -0.00175
  in kB      -0.04397    -0.04340    -0.05872     0.00007     0.00041    -0.00280
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.024      -0.042      -0.057      -0.010       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
 -----------------------------------------------------------------------------------------------
   0.359E+01 -.553E+00 0.202E+02   -.448E+01 0.689E+00 -.251E+02   0.886E+00 -.136E+00 0.498E+01   0.122E-05 -.192E-06 0.237E-05
   -.359E+01 0.553E+00 -.202E+02   0.448E+01 -.689E+00 0.251E+02   -.886E+00 0.136E+00 -.498E+01   -.121E-05 0.192E-06 -.237E-05
 -----------------------------------------------------------------------------------------------
   -.215E-08 -.141E-10 0.156E-08   0.000E+00 0.000E+00 0.000E+00   -.901E-09 0.164E-10 0.278E-09   0.167E-08 -.118E-09 0.232E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93432      5.01011      4.63094         0.000523     -0.000099      0.003154
      5.06568      4.98989      5.36906        -0.000523      0.000099     -0.003154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243340 eV

  energy  without entropy=       -6.77243340  energy(sigma->0) =       -6.77243340
 d Force = 0.7775137E-06[ 0.521E-07, 0.150E-05]  d Energy = 0.3139207E-05-0.236E-05
 d Force = 0.4369133E-05[ 0.369E-02,-0.368E-02]  d Ewald  = 0.4369938E-05-0.805E-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  =        -6.772433  see above
  kinetic energy EKIN   =         0.025608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.17 K)
  nose potential ES     =        -0.075528
  nose kinetic   EPS    =         0.051518
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770835 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=-1.467
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.1316: real time      2.1335


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1024: real time      0.1024
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3408: real time      0.3410

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9111229E-05  (-0.3465847E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.25477E-04    rms(broyden)= 0.25383E-04
  rms(prec ) = 0.64130E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549914
  -Hartree energ DENC   =       -27.44111547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253407
  PAW double counting   =        23.34788801      -23.39927787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163841
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242410 eV

  energy without entropy =       -6.77242410  energy(sigma->0) =       -6.77242410


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1073: real time      0.1073
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3325: real time      0.3326

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2502062E-05  (-0.1073086E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16756E-04    rms(broyden)= 0.16748E-04
  rms(prec ) = 0.50062E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2928
  1.2928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549914
  -Hartree energ DENC   =       -27.44123539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254988
  PAW double counting   =        23.34807027      -23.39946074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153620
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242660 eV

  energy without entropy =       -6.77242660  energy(sigma->0) =       -6.77242660


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    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      0.1079: real time      0.1079
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3312: real time      0.3313

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3795850E-05  (-0.5176776E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.95038E-05    rms(broyden)= 0.95030E-05
  rms(prec ) = 0.29406E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7886
  1.0852  4.4920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549914
  -Hartree energ DENC   =       -27.44126322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255086
  PAW double counting   =        23.34802941      -23.39941996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243040 eV

  energy without entropy =       -6.77243040  energy(sigma->0) =       -6.77243040


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1041
    MIXING:  cpu time      0.0989: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3174828E-05  (-0.1049854E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.29246E-05    rms(broyden)= 0.29244E-05
  rms(prec ) = 0.60127E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6276
  4.8927  1.0413  1.9489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549914
  -Hartree energ DENC   =       -27.44126877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254908
  PAW double counting   =        23.34796252      -23.39935296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150901
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243357 eV

  energy without entropy =       -6.77243357  energy(sigma->0) =       -6.77243357


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2485982E-06  (-0.2202789E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549914
  -Hartree energ DENC   =       -27.44124849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254624
  PAW double counting   =        23.34798293      -23.39937328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152679
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243382 eV

  energy without entropy =       -6.77243382  energy(sigma->0) =       -6.77243382


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3769     alpha+bet : -0.0552

 val. band max:      -10.3057633974   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1648730291   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1408903683
 Fermi energy:       -10.2277308069

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1649      0.00000
      3       0.3823      0.00000
      4       0.9539      0.00000
      5       0.9548      0.00000
      6       1.3482      0.00000
      7       1.3857      0.00000
      8       1.3919      0.00000
      9       1.9175      0.00000
     10       2.2803      0.00000
     11       2.2850      0.00000
     12       2.7157      0.00000
     13       2.7175      0.00000
     14       2.7457      0.00000
     15       2.8455      0.00000
     16       2.8828      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
 -2.342  -4.036   0.000  -0.009  -0.002
 -4.036  -6.870   0.001  -0.018  -0.004
  0.000   0.001  -0.339  -0.001  -0.000
 -0.009  -0.018  -0.001  -0.320   0.004
 -0.002  -0.004  -0.000   0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.011   0.365   0.073
 -0.410   0.058   0.002  -0.052  -0.010
 -0.011   0.002   0.000  -0.001  -0.000
  0.365  -0.052  -0.001   0.046   0.009
  0.073  -0.010  -0.000   0.009   0.002


------------------------ 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      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0113: real time      0.0113
    MIXING:  cpu time      0.0987: real time      0.0987
    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      -1.98704    -2.71467    15.74721    -0.11420    -0.56862     3.69304
  Hartree     8.48226     8.39693    10.56205    -0.01315    -0.06549     0.42531
  E(xc)      -5.96995    -5.97827    -5.76715    -0.00131    -0.00653     0.04244
  Local     -16.05050   -15.53593   -28.59086     0.08029     0.39976    -2.59635
  n-local    -5.39349    -5.35760    -6.26702     0.00565     0.02815    -0.18284
  augment     0.27511     0.27781     0.20959     0.00043     0.00210    -0.01372
  Kinetic    20.60629    20.87491    14.05988     0.04236     0.21092    -1.36984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02756    -0.02709    -0.03656     0.00006     0.00029    -0.00195
  in kB      -0.04416    -0.04340    -0.05858     0.00009     0.00047    -0.00312
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.043      -0.041      -0.055      -0.013       0.003      -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
 -----------------------------------------------------------------------------------------------
   0.403E+01 -.621E+00 0.201E+02   -.503E+01 0.774E+00 -.250E+02   0.996E+00 -.153E+00 0.496E+01   -.459E-06 0.726E-07 0.195E-05
   -.403E+01 0.621E+00 -.201E+02   0.503E+01 -.774E+00 0.250E+02   -.996E+00 0.153E+00 -.496E+01   0.462E-06 -.727E-07 -.194E-05
 -----------------------------------------------------------------------------------------------
   0.144E-08 0.155E-09 -.891E-08   0.000E+00 0.000E+00 0.000E+00   0.904E-09 0.507E-10 -.142E-08   0.352E-08 -.135E-09 0.815E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92620      5.01136      4.63251         0.000605     -0.000127      0.003119
      5.07380      4.98864      5.36749        -0.000605      0.000127     -0.003119
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243382 eV

  energy  without entropy=       -6.77243382  energy(sigma->0) =       -6.77243382
 d Force = 0.4257052E-06[-0.329E-06, 0.118E-05]  d Energy = 0.4231269E-06 0.258E-08
 d Force = 0.5408249E-05[ 0.477E-02,-0.476E-02]  d Ewald  = 0.5409522E-05-0.127E-08
 


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


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.033057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.61 K)
  nose potential ES     =        -0.082121
  nose kinetic   EPS    =         0.050716
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770781 eV

  maximum distance moved by ions :      0.95E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.425 BETA=-1.467
    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      2.1272: real time      2.1292


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0487: 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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3475: real time      0.3476

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2280345E-05  (-0.3004023E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11355E-04    rms(broyden)= 0.10783E-04
  rms(prec ) = 0.25126E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549235
  -Hartree energ DENC   =       -27.44129226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255416
  PAW double counting   =        23.35147696      -23.40286753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148140
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243129 eV

  energy without entropy =       -6.77243129  energy(sigma->0) =       -6.77243129


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0485: real time      0.0485
     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      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7278893E-06  (-0.3268180E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549235
  -Hartree energ DENC   =       -27.44129304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255386
  PAW double counting   =        23.35146445      -23.40285497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148110
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243202 eV

  energy without entropy =       -6.77243202  energy(sigma->0) =       -6.77243202


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.3057405501   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659903357   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1397502144
 Fermi energy:       -10.2278125107

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1660      0.00000
      3       0.3794      0.00000
      4       0.9553      0.00000
      5       0.9626      0.00000
      6       1.3615      0.00000
      7       1.3734      0.00000
      8       1.3828      0.00000
      9       1.9147      0.00000
     10       2.2680      0.00000
     11       2.2793      0.00000
     12       2.7006      0.00000
     13       2.7198      0.00000
     14       2.7653      0.00000
     15       2.8542      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
 -2.342  -4.036   0.000  -0.009  -0.002
 -4.036  -6.870   0.001  -0.018  -0.004
  0.000   0.001  -0.339  -0.001  -0.000
 -0.009  -0.018  -0.001  -0.320   0.004
 -0.002  -0.004  -0.000   0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.013   0.363   0.082
 -0.410   0.058   0.002  -0.051  -0.012
 -0.013   0.002   0.000  -0.002  -0.000
  0.363  -0.051  -0.002   0.045   0.010
  0.082  -0.012  -0.000   0.010   0.002


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


    CHARGE:  cpu time      0.1361: real time      0.1362
    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      0.0113: real time      0.0113
    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      -1.79021    -2.71001    15.54572    -0.14435    -0.63578     4.12944
  Hartree     8.50534     8.39747    10.53842    -0.01663    -0.07322     0.47558
  E(xc)      -5.96771    -5.97823    -5.76946    -0.00166    -0.00731     0.04745
  Local     -16.18968   -15.53922   -28.44838     0.10148     0.44698    -2.90316
  n-local    -5.40319    -5.35782    -6.25709     0.00714     0.03148    -0.20444
  augment     0.27436     0.27779     0.21034     0.00054     0.00237    -0.01535
  Kinetic    20.53363    20.87318    14.13425     0.05354     0.23583    -1.53175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02771    -0.02709    -0.03646     0.00006     0.00034    -0.00222
  in kB      -0.04440    -0.04340    -0.05841     0.00010     0.00055    -0.00356
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.067      -0.041      -0.053      -0.017       0.004      -0.028

 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
 -----------------------------------------------------------------------------------------------
   0.454E+01 -.698E+00 0.200E+02   -.565E+01 0.871E+00 -.249E+02   0.112E+01 -.172E+00 0.493E+01   -.675E-05 0.116E-05 0.928E-05
   -.454E+01 0.698E+00 -.200E+02   0.565E+01 -.871E+00 0.249E+02   -.112E+01 0.172E+00 -.493E+01   0.678E-05 -.115E-05 -.927E-05
 -----------------------------------------------------------------------------------------------
   -.303E-07 0.137E-09 -.188E-07   0.000E+00 0.000E+00 0.000E+00   -.102E-07 -.220E-09 0.151E-09   0.248E-07 0.210E-08 0.142E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91702      5.01278      4.63452         0.000673     -0.000169      0.003053
      5.08298      4.98722      5.36548        -0.000673      0.000169     -0.003053
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243202 eV

  energy  without entropy=       -6.77243202  energy(sigma->0) =       -6.77243202
 d Force = 0.2563735E-06[-0.552E-06, 0.106E-05]  d Energy =-0.1801054E-05 0.206E-05
 d Force = 0.6796632E-05[ 0.615E-02,-0.614E-02]  d Ewald  = 0.6788755E-05 0.788E-08
 


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


    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  =        -6.772432  see above
  kinetic energy EKIN   =         0.042467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  492.80 K)
  nose potential ES     =        -0.088594
  nose kinetic   EPS    =         0.047826
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770733 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1390: real time      1.1405


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0308: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1615024E-06  (-0.5677632E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418899 magnetization 

 Broyden mixing:
  rms(total) = 0.24602E-04    rms(broyden)= 0.23932E-04
  rms(prec ) = 0.39260E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548398
  -Hartree energ DENC   =       -27.44122069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254425
  PAW double counting   =        23.35375464      -23.40514447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243113 eV

  energy without entropy =       -6.77243113  energy(sigma->0) =       -6.77243113


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0265: real time      0.0266
       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) :-0.7570157E-06  (-0.6263235E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418899 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548398
  -Hartree energ DENC   =       -27.44103084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251590
  PAW double counting   =        23.35349816      -23.40488712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169839
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243189 eV

  energy without entropy =       -6.77243189  energy(sigma->0) =       -6.77243189


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3818     alpha+bet : -0.0552

 val. band max:      -10.3058491966   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691224830   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1367267135
 Fermi energy:       -10.2279334087

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1691      0.00000
      3       0.3770      0.00000
      4       0.9538      0.00000
      5       0.9661      0.00000
      6       1.3599      0.00000
      7       1.3682      0.00000
      8       1.3808      0.00000
      9       1.8974      0.00000
     10       2.2740      0.00000
     11       2.2749      0.00000
     12       2.6866      0.00000
     13       2.7165      0.00000
     14       2.7726      0.00000
     15       2.8491      0.00000
     16       2.8630      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
 -2.342  -4.036   0.000  -0.009  -0.002
 -4.036  -6.870   0.001  -0.018  -0.004
  0.000   0.001  -0.339  -0.001  -0.000
 -0.009  -0.018  -0.001  -0.320   0.005
 -0.002  -0.004  -0.000   0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.014   0.360   0.093
 -0.410   0.058   0.002  -0.051  -0.013
 -0.014   0.002   0.000  -0.002  -0.000
  0.360  -0.051  -0.002   0.045   0.011
  0.093  -0.013  -0.000   0.011   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      0.0841: real time      0.0841
    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      -1.54138    -2.70412    15.29098    -0.18247    -0.70980     4.61039
  Hartree     8.53454     8.39818    10.50857    -0.02102    -0.08174     0.53097
  E(xc)      -5.96482    -5.97812    -5.77234    -0.00210    -0.00816     0.05298
  Local     -16.36565   -15.54341   -28.26829     0.12828     0.49901    -3.24129
  n-local    -5.41546    -5.35812    -6.24455     0.00902     0.03514    -0.22825
  augment     0.27343     0.27777     0.21128     0.00068     0.00265    -0.01713
  Kinetic    20.44184    20.87107    14.22833     0.06767     0.26328    -1.71014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02775    -0.02698    -0.03626     0.00008     0.00039    -0.00247
  in kB      -0.04446    -0.04323    -0.05810     0.00012     0.00063    -0.00396
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.00 kB
  Total+kin.     0.097      -0.040      -0.049      -0.022       0.006      -0.039

 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
 -----------------------------------------------------------------------------------------------
   0.510E+01 -.785E+00 0.198E+02   -.636E+01 0.979E+00 -.247E+02   0.126E+01 -.194E+00 0.490E+01   -.211E-04 0.327E-05 -.546E-04
   -.510E+01 0.785E+00 -.198E+02   0.636E+01 -.979E+00 0.247E+02   -.126E+01 0.194E+00 -.490E+01   0.211E-04 -.330E-05 0.546E-04
 -----------------------------------------------------------------------------------------------
   0.271E-07 0.154E-07 0.151E-07   0.000E+00 0.000E+00 0.000E+00   0.127E-07 0.472E-08 -.192E-08   -.139E-07 -.280E-07 -.119E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90671      5.01436      4.63707         0.000712     -0.000214      0.003009
      5.09329      4.98564      5.36293        -0.000712      0.000214     -0.003009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243189 eV

  energy  without entropy=       -6.77243189  energy(sigma->0) =       -6.77243189
 d Force = 0.6014411E-06[ 0.113E-07, 0.119E-05]  d Energy =-0.1323759E-06 0.734E-06
 d Force = 0.8373904E-05[ 0.788E-02,-0.786E-02]  d Ewald  = 0.8377172E-05-0.327E-08
 


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


    POTLOK:  cpu time      0.1378: 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  =        -6.772432  see above
  kinetic energy EKIN   =         0.053963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  626.21 K)
  nose potential ES     =        -0.094790
  nose kinetic   EPS    =         0.042547
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770713 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.389 BETA=-1.433
    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      1.1389: real time      1.1404


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1089
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3528: real time      0.3529

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9253311E-07  (-0.8606139E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.51287E-04    rms(broyden)= 0.50728E-04
  rms(prec ) = 0.71564E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547389
  -Hartree energ DENC   =       -27.44076088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30247862
  PAW double counting   =        23.35414834      -23.40553597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61192165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243122 eV

  energy without entropy =       -6.77243122  energy(sigma->0) =       -6.77243122


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1070: real time      0.1070
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3288: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1067673E-05  (-0.3044894E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.20991E-04    rms(broyden)= 0.20924E-04
  rms(prec ) = 0.35805E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3557
  1.3557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547389
  -Hartree energ DENC   =       -27.44109308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252729
  PAW double counting   =        23.35480534      -23.40619488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243229 eV

  energy without entropy =       -6.77243229  energy(sigma->0) =       -6.77243229


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    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      0.1050: real time      0.1050
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3293

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1104562E-05  (-0.5364384E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10825E-04    rms(broyden)= 0.10818E-04
  rms(prec ) = 0.24168E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8654
  1.0884  2.6423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547389
  -Hartree energ DENC   =       -27.44118176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253972
  PAW double counting   =        23.35493189      -23.40632197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243339 eV

  energy without entropy =       -6.77243339  energy(sigma->0) =       -6.77243339


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    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
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3251: real time      0.3252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1632696E-05  (-0.1605823E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.54090E-05    rms(broyden)= 0.54075E-05
  rms(prec ) = 0.11527E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8646
  2.8219  1.0100  1.7618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547389
  -Hartree energ DENC   =       -27.44127244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255213
  PAW double counting   =        23.35505797      -23.40644843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243503 eV

  energy without entropy =       -6.77243503  energy(sigma->0) =       -6.77243503


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0490: real time      0.0490
     EDDAV:  cpu time      0.0265: real time      0.0265
       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) :-0.5798822E-06  (-0.5344774E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547389
  -Hartree energ DENC   =       -27.44123196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254558
  PAW double counting   =        23.35497338      -23.40636345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151947
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243561 eV

  energy without entropy =       -6.77243561  energy(sigma->0) =       -6.77243561


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3765     alpha+bet : -0.0552

 val. band max:      -10.3057597356   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1648936737   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1408660619
 Fermi energy:       -10.2277915191

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1649      0.00000
      3       0.3802      0.00000
      4       0.9548      0.00000
      5       0.9591      0.00000
      6       1.3607      0.00000
      7       1.3768      0.00000
      8       1.3891      0.00000
      9       1.9171      0.00000
     10       2.2770      0.00000
     11       2.2846      0.00000
     12       2.7102      0.00000
     13       2.7172      0.00000
     14       2.7531      0.00000
     15       2.8549      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
 -2.342  -4.036   0.000  -0.009  -0.003
 -4.036  -6.870   0.001  -0.017  -0.005
  0.000   0.001  -0.339  -0.001  -0.000
 -0.009  -0.017  -0.001  -0.320   0.005
 -0.003  -0.005  -0.000   0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.016   0.357   0.104
 -0.410   0.058   0.002  -0.050  -0.015
 -0.016   0.002   0.000  -0.002  -0.001
  0.357  -0.050  -0.002   0.044   0.013
  0.104  -0.015  -0.001   0.013   0.004


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    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      0.0114: real time      0.0114
    MIXING:  cpu time      0.0992: 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      -1.22968    -2.69674    14.97189    -0.23021    -0.79015     5.13265
  Hartree     8.57108     8.39903    10.47112    -0.02651    -0.09100     0.59111
  E(xc)      -5.96129    -5.97807    -5.77602    -0.00265    -0.00908     0.05898
  Local     -16.58605   -15.54860   -28.04260     0.16184     0.55550    -3.60844
  n-local    -5.43080    -5.35846    -6.22881     0.01139     0.03912    -0.25410
  augment     0.27230     0.27774     0.21244     0.00086     0.00295    -0.01906
  Kinetic    20.32671    20.86829    14.34607     0.08538     0.29308    -1.90382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02800    -0.02707    -0.03616     0.00011     0.00043    -0.00269
  in kB      -0.04485    -0.04337    -0.05793     0.00017     0.00068    -0.00431
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.02 kB
  Total+kin.     0.131      -0.039      -0.044      -0.027       0.008      -0.054

 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
 -----------------------------------------------------------------------------------------------
   0.573E+01 -.882E+00 0.197E+02   -.714E+01 0.110E+01 -.245E+02   0.141E+01 -.218E+00 0.485E+01   0.538E-06 -.129E-07 -.161E-05
   -.573E+01 0.882E+00 -.197E+02   0.714E+01 -.110E+01 0.245E+02   -.141E+01 0.218E+00 -.485E+01   -.537E-06 0.131E-07 0.161E-05
 -----------------------------------------------------------------------------------------------
   0.537E-09 -.827E-09 -.960E-09   0.000E+00 0.000E+00 0.000E+00   0.998E-10 -.325E-09 -.286E-09   0.875E-09 0.260E-09 0.278E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89521      5.01613      4.64030         0.000725     -0.000235      0.002939
      5.10479      4.98387      5.35970        -0.000725      0.000235     -0.002939
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243561 eV

  energy  without entropy=       -6.77243561  energy(sigma->0) =       -6.77243561
 d Force = 0.1872718E-05[ 0.146E-05, 0.229E-05]  d Energy = 0.3720330E-05-0.185E-05
 d Force = 0.1007412E-04[ 0.995E-02,-0.992E-02]  d Ewald  = 0.1008896E-04-0.148E-07
 


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


    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  =        -6.772436  see above
  kinetic energy EKIN   =         0.067332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  781.35 K)
  nose potential ES     =        -0.100521
  nose kinetic   EPS    =         0.034879
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770746 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=-1.395
    WAVPRE:  cpu time      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1282: real time      2.1301


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.0690: real time      0.0690
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0306: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3497: real time      0.3498

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5772330E-05  (-0.1272518E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.34759E-04    rms(broyden)= 0.33442E-04
  rms(prec ) = 0.69141E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546191
  -Hartree energ DENC   =       -27.44171107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30262481
  PAW double counting   =        23.35480511      -23.40619774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61109871
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242925 eV

  energy without entropy =       -6.77242925  energy(sigma->0) =       -6.77242925


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    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
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3277: real time      0.3278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2345134E-05  (-0.8949176E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.22697E-04    rms(broyden)= 0.22607E-04
  rms(prec ) = 0.53581E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4289
  2.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546191
  -Hartree energ DENC   =       -27.44151464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259326
  PAW double counting   =        23.35432469      -23.40571610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61126714
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243160 eV

  energy without entropy =       -6.77243160  energy(sigma->0) =       -6.77243160


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5360271E-05  (-0.7657214E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.11706E-04    rms(broyden)= 0.11698E-04
  rms(prec ) = 0.24027E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6638
  1.0618  2.2657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546191
  -Hartree energ DENC   =       -27.44112141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253006
  PAW double counting   =        23.35353684      -23.40492587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160491
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243696 eV

  energy without entropy =       -6.77243696  energy(sigma->0) =       -6.77243696


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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      0.1295: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9960551E-06  (-0.5437002E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546191
  -Hartree energ DENC   =       -27.44119329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254027
  PAW double counting   =        23.35374437      -23.40513410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154355
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243796 eV

  energy without entropy =       -6.77243796  energy(sigma->0) =       -6.77243796


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3820     alpha+bet : -0.0552

 val. band max:      -10.3057717757   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688160279   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1369557478
 Fermi energy:       -10.2277670028

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1688      0.00000
      3       0.3850      0.00000
      4       0.9459      0.00000
      5       0.9535      0.00000
      6       1.3415      0.00000
      7       1.3823      0.00000
      8       1.3863      0.00000
      9       1.9198      0.00000
     10       2.2655      0.00000
     11       2.2771      0.00000
     12       2.7109      0.00000
     13       2.7132      0.00000
     14       2.7463      0.00000
     15       2.8361      0.00000
     16       2.8781      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
 -2.342  -4.036   0.000  -0.009  -0.003
 -4.036  -6.870   0.001  -0.017  -0.006
  0.000   0.001  -0.339  -0.001  -0.000
 -0.009  -0.017  -0.001  -0.321   0.006
 -0.003  -0.006  -0.000   0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.018   0.353   0.117
 -0.410   0.058   0.003  -0.050  -0.016
 -0.018   0.003   0.000  -0.002  -0.001
  0.353  -0.050  -0.002   0.043   0.014
  0.117  -0.016  -0.001   0.014   0.005


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


    CHARGE:  cpu time      0.1358: real time      0.1358
    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      0.0113: real time      0.0113
    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      -0.84496    -2.68763    14.57805    -0.28913    -0.87557     5.68796
  Hartree     8.61621     8.40010    10.42494    -0.03330    -0.10083     0.65505
  E(xc)      -5.95689    -5.97796    -5.78052    -0.00332    -0.01006     0.06536
  Local     -16.85811   -15.55504   -27.76411     0.20326     0.61556    -3.99883
  n-local    -5.44976    -5.35890    -6.20941     0.01430     0.04335    -0.28158
  augment     0.27091     0.27769     0.21386     0.00108     0.00326    -0.02114
  Kinetic    20.18471    20.86495    14.49148     0.10723     0.32476    -2.10977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02814    -0.02704    -0.03597     0.00013     0.00046    -0.00295
  in kB      -0.04509    -0.04332    -0.05762     0.00021     0.00073    -0.00473
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.03 kB
  Total+kin.     0.168      -0.038      -0.036      -0.033       0.011      -0.072

 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
 -----------------------------------------------------------------------------------------------
   0.642E+01 -.988E+00 0.194E+02   -.800E+01 0.123E+01 -.242E+02   0.158E+01 -.244E+00 0.480E+01   -.101E-05 0.261E-07 -.985E-05
   -.642E+01 0.988E+00 -.194E+02   0.800E+01 -.123E+01 0.242E+02   -.158E+01 0.244E+00 -.480E+01   0.101E-05 -.320E-07 0.985E-05
 -----------------------------------------------------------------------------------------------
   -.309E-08 0.500E-08 -.229E-08   0.000E+00 0.000E+00 0.000E+00   -.111E-08 0.181E-08 0.292E-09   0.190E-08 -.592E-08 0.100E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88256      5.01808      4.64432         0.000834     -0.000226      0.002963
      5.11744      4.98192      5.35568        -0.000834      0.000226     -0.002963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243796 eV

  energy  without entropy=       -6.77243796  energy(sigma->0) =       -6.77243796
 d Force = 0.3123944E-05[ 0.186E-05, 0.438E-05]  d Energy = 0.2349247E-05 0.775E-06
 d Force = 0.1197305E-04[ 0.123E-01,-0.123E-01]  d Ewald  = 0.1198030E-04-0.725E-08
 


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


    POTLOK:  cpu time      0.1368: 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  =        -6.772438  see above
  kinetic energy EKIN   =         0.081796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  949.20 K)
  nose potential ES     =        -0.105567
  nose kinetic   EPS    =         0.025358
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770850 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.299 BETA=-1.340
    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      1.7957: real time      1.7975


--------------------------------------- Ionic step       27  -------------------------------------------




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


    POTLOK:  cpu time      0.0689: real time      0.0690
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3500: real time      0.3501

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1065971E-05  (-0.1799722E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418925 magnetization 

 Broyden mixing:
  rms(total) = 0.42612E-04    rms(broyden)= 0.40439E-04
  rms(prec ) = 0.57574E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544820
  -Hartree energ DENC   =       -27.44109882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252688
  PAW double counting   =        23.35055500      -23.40194499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61161073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243803 eV

  energy without entropy =       -6.77243803  energy(sigma->0) =       -6.77243803


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9528246E-06  (-0.9483027E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544820
  -Hartree energ DENC   =       -27.44136982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256696
  PAW double counting   =        23.35100925      -23.40240042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243898 eV

  energy without entropy =       -6.77243898  energy(sigma->0) =       -6.77243898


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3791     alpha+bet : -0.0552

 val. band max:      -10.3056897826   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665054326   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1391843500
 Fermi energy:       -10.2277218083

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1665      0.00000
      3       0.3759      0.00000
      4       0.9545      0.00000
      5       0.9716      0.00000
      6       1.3556      0.00000
      7       1.3780      0.00000
      8       1.3844      0.00000
      9       1.8919      0.00000
     10       2.2743      0.00000
     11       2.2890      0.00000
     12       2.6841      0.00000
     13       2.7196      0.00000
     14       2.7774      0.00000
     15       2.8494      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
 -2.342  -4.036   0.000  -0.008  -0.003
 -4.036  -6.870   0.001  -0.017  -0.006
  0.000   0.001  -0.339  -0.001  -0.000
 -0.008  -0.017  -0.001  -0.321   0.006
 -0.003  -0.006  -0.000   0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.020   0.348   0.130
 -0.410   0.058   0.003  -0.049  -0.018
 -0.020   0.003   0.000  -0.002  -0.001
  0.348  -0.049  -0.002   0.042   0.016
  0.130  -0.018  -0.001   0.016   0.006


------------------------ 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      0.0843: real time      0.0843
    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      -0.38005    -2.67663    14.10212    -0.36032    -0.96387     6.26207
  Hartree     8.67071     8.40138    10.36911    -0.04150    -0.11101     0.72118
  E(xc)      -5.95161    -5.97787    -5.78598    -0.00414    -0.01107     0.07195
  Local     -17.18684   -15.56280   -27.42754     0.25332     0.67764    -4.40246
  n-local    -5.47265    -5.35943    -6.18594     0.01783     0.04772    -0.31000
  augment     0.26919     0.27765     0.21559     0.00133     0.00359    -0.02328
  Kinetic    20.01306    20.86084    14.66712     0.13364     0.35752    -2.32277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02845    -0.02711    -0.03578     0.00016     0.00051    -0.00331
  in kB      -0.04558    -0.04344    -0.05733     0.00025     0.00082    -0.00530
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.05 kB
  Total+kin.     0.203      -0.038      -0.025      -0.038       0.015      -0.095

 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
 -----------------------------------------------------------------------------------------------
   0.717E+01 -.110E+01 0.192E+02   -.894E+01 0.138E+01 -.239E+02   0.177E+01 -.272E+00 0.473E+01   -.177E-05 0.238E-06 0.329E-04
   -.717E+01 0.110E+01 -.192E+02   0.894E+01 -.138E+01 0.239E+02   -.177E+01 0.272E+00 -.473E+01   0.174E-05 -.288E-06 -.329E-04
 -----------------------------------------------------------------------------------------------
   -.880E-08 0.677E-07 0.848E-08   0.000E+00 0.000E+00 0.000E+00   -.289E-08 0.206E-07 0.374E-09   -.283E-07 -.504E-07 0.178E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86889      5.02018      4.64925         0.001020     -0.000242      0.002930
      5.13111      4.97982      5.35075        -0.001020      0.000242     -0.002930
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243898 eV

  energy  without entropy=       -6.77243898  energy(sigma->0) =       -6.77243898
 d Force = 0.2688465E-05[-0.521E-07, 0.543E-05]  d Energy = 0.1022740E-05 0.167E-05
 d Force = 0.1368863E-04[ 0.147E-01,-0.147E-01]  d Ewald  = 0.1370821E-04-0.196E-07
 


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


    POTLOK:  cpu time      0.1393: 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  =        -6.772439  see above
  kinetic energy EKIN   =         0.095869
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1112.51 K)
  nose potential ES     =        -0.109689
  nose kinetic   EPS    =         0.015235
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771023 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=-1.270
    WAVPRE:  cpu time      0.0840: real time      0.0841
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1417: real time      1.1433


--------------------------------------- Ionic step       28  -------------------------------------------




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0488: 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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3422: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6926474E-05  (-0.3191878E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418897 magnetization 

 Broyden mixing:
  rms(total) = 0.83513E-04    rms(broyden)= 0.81535E-04
  rms(prec ) = 0.10650E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543319
  -Hartree energ DENC   =       -27.44150661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259204
  PAW double counting   =        23.34707482      -23.39846628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243110 eV

  energy without entropy =       -6.77243110  energy(sigma->0) =       -6.77243110


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0497
    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      0.1052: real time      0.1052
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2466513E-05  (-0.8075597E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.46672E-04    rms(broyden)= 0.46511E-04
  rms(prec ) = 0.66243E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3915
  1.3915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543319
  -Hartree energ DENC   =       -27.44119734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254490
  PAW double counting   =        23.34656586      -23.39795544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243357 eV

  energy without entropy =       -6.77243357  energy(sigma->0) =       -6.77243357


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3354: real time      0.3355

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2486953E-05  (-0.1943008E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.24479E-04    rms(broyden)= 0.24463E-04
  rms(prec ) = 0.42061E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8528
  1.0229  2.6826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543319
  -Hartree energ DENC   =       -27.44122095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254728
  PAW double counting   =        23.34669892      -23.39808866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149226
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243605 eV

  energy without entropy =       -6.77243605  energy(sigma->0) =       -6.77243605


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3287612E-05  (-0.4835169E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.74306E-05    rms(broyden)= 0.74259E-05
  rms(prec ) = 0.17405E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8883
  1.0285  2.7515  1.8849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543319
  -Hartree energ DENC   =       -27.44124961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255008
  PAW double counting   =        23.34681878      -23.39820881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146941
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243934 eV

  energy without entropy =       -6.77243934  energy(sigma->0) =       -6.77243934


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1461217E-05  (-0.2276060E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.17627E-05    rms(broyden)= 0.17618E-05
  rms(prec ) = 0.45320E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3307
  4.7011  2.6160  1.0029  1.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543319
  -Hartree energ DENC   =       -27.44122142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254532
  PAW double counting   =        23.34677705      -23.39816695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149442
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244080 eV

  energy without entropy =       -6.77244080  energy(sigma->0) =       -6.77244080


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1369871E-06  (-0.1592788E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543319
  -Hartree energ DENC   =       -27.44121619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254457
  PAW double counting   =        23.34677297      -23.39816287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244094 eV

  energy without entropy =       -6.77244094  energy(sigma->0) =       -6.77244094


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.3057495217   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1631124138   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1426371079
 Fermi energy:       -10.2277107050

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1631      0.00000
      3       0.3802      0.00000
      4       0.9555      0.00000
      5       0.9607      0.00000
      6       1.3541      0.00000
      7       1.3845      0.00000
      8       1.3945      0.00000
      9       1.9101      0.00000
     10       2.2887      0.00000
     11       2.2904      0.00000
     12       2.7102      0.00000
     13       2.7168      0.00000
     14       2.7547      0.00000
     15       2.8501      0.00000
     16       2.8839      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
 -2.342  -4.036   0.001  -0.008  -0.003
 -4.036  -6.870   0.001  -0.017  -0.007
  0.001   0.001  -0.339  -0.001  -0.000
 -0.008  -0.017  -0.001  -0.322   0.007
 -0.003  -0.007  -0.000   0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.022   0.342   0.144
 -0.410   0.058   0.003  -0.048  -0.020
 -0.022   0.003   0.000  -0.003  -0.001
  0.342  -0.048  -0.003   0.040   0.017
  0.144  -0.020  -0.001   0.017   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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0113: real time      0.0113
    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       0.16631    -2.66370    13.54282    -0.44397    -1.05196     6.83492
  Hartree     8.73479     8.40290    10.30352    -0.05113    -0.12115     0.78715
  E(xc)      -5.94533    -5.97769    -5.79236    -0.00510    -0.01209     0.07854
  Local     -17.57319   -15.57195   -27.03204     0.31213     0.73957    -4.80518
  n-local    -5.49957    -5.36006    -6.15838     0.02197     0.05208    -0.33835
  augment     0.26711     0.27758     0.21761     0.00164     0.00391    -0.02541
  Kinetic    19.81138    20.85608    14.87360     0.16467     0.39019    -2.53522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02876    -0.02708    -0.03549     0.00020     0.00055    -0.00355
  in kB      -0.04608    -0.04338    -0.05686     0.00032     0.00088    -0.00568
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.06 kB
  Total+kin.     0.231      -0.037      -0.011      -0.042       0.018      -0.118

 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
 -----------------------------------------------------------------------------------------------
   0.796E+01 -.122E+01 0.189E+02   -.992E+01 0.153E+01 -.235E+02   0.196E+01 -.302E+00 0.465E+01   0.885E-06 -.163E-06 -.848E-07
   -.796E+01 0.122E+01 -.189E+02   0.992E+01 -.153E+01 0.235E+02   -.196E+01 0.302E+00 -.465E+01   -.887E-06 0.161E-06 0.857E-07
 -----------------------------------------------------------------------------------------------
   -.114E-08 0.173E-08 0.170E-09   0.000E+00 0.000E+00 0.000E+00   0.332E-09 0.513E-09 -.104E-08   -.186E-08 -.203E-08 0.931E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85445      5.02240      4.65512         0.001202     -0.000300      0.002878
      5.14555      4.97760      5.34488        -0.001202      0.000300     -0.002878
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244094 eV

  energy  without entropy=       -6.77244094  energy(sigma->0) =       -6.77244094
 d Force = 0.8509134E-06[-0.221E-05, 0.392E-05]  d Energy = 0.1959983E-05-0.111E-05
 d Force = 0.1499628E-04[ 0.169E-01,-0.169E-01]  d Ewald  = 0.1500868E-04-0.124E-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  =        -6.772441  see above
  kinetic energy EKIN   =         0.107459
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1247.01 K)
  nose potential ES     =        -0.112656
  nose kinetic   EPS    =         0.006413
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771224 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.152 BETA=-1.188
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.4550: real time      2.4570


--------------------------------------- Ionic step       29  -------------------------------------------




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


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1034: real time      0.1034
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3433: real time      0.3433

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8528197E-05  (-0.3547778E-05)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418921 magnetization 

 Broyden mixing:
  rms(total) = 0.51263E-04    rms(broyden)= 0.47988E-04
  rms(prec ) = 0.84220E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541764
  -Hartree energ DENC   =       -27.44087993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250699
  PAW double counting   =        23.34283465      -23.39422231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61177574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243227 eV

  energy without entropy =       -6.77243227  energy(sigma->0) =       -6.77243227


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: 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      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3299: real time      0.3300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2854228E-05  (-0.3861778E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.20381E-04    rms(broyden)= 0.20012E-04
  rms(prec ) = 0.54662E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2483
  1.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541764
  -Hartree energ DENC   =       -27.44116294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254600
  PAW double counting   =        23.34330975      -23.39469924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243513 eV

  energy without entropy =       -6.77243513  energy(sigma->0) =       -6.77243513


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3298: real time      0.3299

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2845331E-05  (-0.1810161E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.12999E-04    rms(broyden)= 0.12974E-04
  rms(prec ) = 0.40101E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0940
  1.1018  3.0863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541764
  -Hartree energ DENC   =       -27.44120926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254974
  PAW double counting   =        23.34333104      -23.39472095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149261
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243797 eV

  energy without entropy =       -6.77243797  energy(sigma->0) =       -6.77243797


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5187756E-05  (-0.1408330E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.58102E-05    rms(broyden)= 0.58077E-05
  rms(prec ) = 0.98627E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2909
  4.2900  1.0271  1.5556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541764
  -Hartree energ DENC   =       -27.44125049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255034
  PAW double counting   =        23.34330635      -23.39469656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244316 eV

  energy without entropy =       -6.77244316  energy(sigma->0) =       -6.77244316


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    --------------------------------------------
      LOOP:  cpu time      0.1299: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2644717E-06  (-0.2519833E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541764
  -Hartree energ DENC   =       -27.44122770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254702
  PAW double counting   =        23.34325902      -23.39464901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147683
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244343 eV

  energy without entropy =       -6.77244343  energy(sigma->0) =       -6.77244343


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3782     alpha+bet : -0.0552

 val. band max:      -10.3057384125   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660104266   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1397279860
 Fermi energy:       -10.2277880351

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1660      0.00000
      3       0.3802      0.00000
      4       0.9546      0.00000
      5       0.9571      0.00000
      6       1.3614      0.00000
      7       1.3734      0.00000
      8       1.3864      0.00000
      9       1.9284      0.00000
     10       2.2597      0.00000
     11       2.2812      0.00000
     12       2.7142      0.00000
     13       2.7188      0.00000
     14       2.7450      0.00000
     15       2.8547      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
 -2.342  -4.036   0.001  -0.008  -0.004
 -4.036  -6.870   0.001  -0.016  -0.008
  0.001   0.001  -0.339  -0.001  -0.001
 -0.008  -0.016  -0.001  -0.323   0.008
 -0.004  -0.008  -0.001   0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.025   0.336   0.159
 -0.410   0.058   0.003  -0.047  -0.022
 -0.025   0.003   0.000  -0.003  -0.001
  0.336  -0.047  -0.003   0.039   0.018
  0.159  -0.022  -0.001   0.018   0.009


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


    CHARGE:  cpu time      0.1373: real time      0.1374
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       0.78687    -2.64901    12.90756    -0.53897    -1.13618     7.38266
  Hartree     8.80756     8.40462    10.22902    -0.06207    -0.13085     0.85023
  E(xc)      -5.93823    -5.97752    -5.79963    -0.00619    -0.01306     0.08484
  Local     -18.01200   -15.58232   -26.58283     0.37892     0.79877    -5.19025
  n-local    -5.53013    -5.36077    -6.12708     0.02667     0.05625    -0.36545
  augment     0.26480     0.27752     0.21995     0.00200     0.00422    -0.02744
  Kinetic    19.58230    20.85066    15.10808     0.19990     0.42143    -2.73839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02909    -0.02709    -0.03517     0.00025     0.00059    -0.00380
  in kB      -0.04660    -0.04341    -0.05636     0.00041     0.00094    -0.00609
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.07 kB
  Total+kin.     0.245      -0.037       0.005      -0.044       0.022      -0.140

 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
 -----------------------------------------------------------------------------------------------
   0.877E+01 -.135E+01 0.185E+02   -.109E+02 0.168E+01 -.230E+02   0.216E+01 -.333E+00 0.456E+01   0.841E-06 -.645E-07 0.277E-05
   -.877E+01 0.135E+01 -.185E+02   0.109E+02 -.168E+01 0.230E+02   -.216E+01 0.333E+00 -.456E+01   -.818E-06 0.477E-07 -.276E-05
 -----------------------------------------------------------------------------------------------
   -.270E-07 0.201E-07 -.202E-07   0.000E+00 0.000E+00 0.000E+00   -.686E-08 0.745E-08 -.296E-10   0.224E-07 -.168E-07 0.101E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83963      5.02468      4.66192         0.001153     -0.000306      0.002868
      5.16037      4.97532      5.33808        -0.001153      0.000306     -0.002868
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244343 eV

  energy  without entropy=       -6.77244343  energy(sigma->0) =       -6.77244343
 d Force = 0.2767921E-05[ 0.342E-05, 0.211E-05]  d Energy = 0.2486602E-05 0.281E-06
 d Force = 0.1553690E-04[ 0.185E-01,-0.185E-01]  d Ewald  = 0.1555084E-04-0.139E-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  =        -6.772443  see above
  kinetic energy EKIN   =         0.114378
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1327.30 K)
  nose potential ES     =        -0.114280
  nose kinetic   EPS    =         0.000977
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771368 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.066 BETA=-1.099
    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      2.1289: real time      2.1307


--------------------------------------- Ionic step       30  -------------------------------------------




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


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3483

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5617502E-05  (-0.4126849E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.57281E-04    rms(broyden)= 0.52941E-04
  rms(prec ) = 0.61087E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540230
  -Hartree energ DENC   =       -27.44128860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255758
  PAW double counting   =        23.34081397      -23.39220419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141627
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244878 eV

  energy without entropy =       -6.77244878  energy(sigma->0) =       -6.77244878


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7182337E-06  (-0.1850865E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540230
  -Hartree energ DENC   =       -27.44119636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254364
  PAW double counting   =        23.34067605      -23.39206570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149586
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244950 eV

  energy without entropy =       -6.77244950  energy(sigma->0) =       -6.77244950


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3797     alpha+bet : -0.0552

 val. band max:      -10.3057479320   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668791060   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1388688260
 Fermi energy:       -10.2278164285

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1669      0.00000
      3       0.3738      0.00000
      4       0.9549      0.00000
      5       0.9753      0.00000
      6       1.3639      0.00000
      7       1.3699      0.00000
      8       1.3803      0.00000
      9       1.9011      0.00000
     10       2.2718      0.00000
     11       2.2741      0.00000
     12       2.6858      0.00000
     13       2.7201      0.00000
     14       2.7769      0.00000
     15       2.8509      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
 -2.342  -4.036   0.001  -0.008  -0.004
 -4.036  -6.870   0.001  -0.016  -0.008
  0.001   0.001  -0.339  -0.001  -0.001
 -0.008  -0.016  -0.001  -0.323   0.008
 -0.004  -0.008  -0.001   0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.027   0.328   0.174
 -0.410   0.058   0.004  -0.046  -0.025
 -0.027   0.004   0.000  -0.003  -0.002
  0.328  -0.046  -0.003   0.037   0.020
  0.174  -0.025  -0.002   0.020   0.010


------------------------ 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      0.0131
    STRESS:  cpu time      0.0847: real time      0.0847
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       1.46501    -2.63297    12.21336    -0.64278    -1.21289     7.88169
  Hartree     8.88709     8.40651    10.14762    -0.07403    -0.13968     0.90770
  E(xc)      -5.93049    -5.97734    -5.80755    -0.00738    -0.01394     0.09056
  Local     -18.49153   -15.59367   -26.09195     0.45190     0.85270    -5.54108
  n-local    -5.56353    -5.36157    -6.09289     0.03181     0.06004    -0.39014
  augment     0.26237     0.27747     0.22256     0.00239     0.00451    -0.02931
  Kinetic    19.33199    20.84474    15.36433     0.23840     0.44987    -2.92349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02934    -0.02708    -0.03478     0.00031     0.00062    -0.00407
  in kB      -0.04700    -0.04339    -0.05573     0.00050     0.00099    -0.00652
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.08 kB
  Total+kin.     0.243      -0.037       0.021      -0.044       0.024      -0.155

 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
 -----------------------------------------------------------------------------------------------
   0.957E+01 -.147E+01 0.181E+02   -.119E+02 0.184E+01 -.225E+02   0.236E+01 -.364E+00 0.446E+01   -.133E-04 0.216E-05 -.780E-05
   -.957E+01 0.147E+01 -.181E+02   0.119E+02 -.184E+01 0.225E+02   -.236E+01 0.364E+00 -.446E+01   0.134E-04 -.220E-05 0.775E-05
 -----------------------------------------------------------------------------------------------
   -.360E-07 0.225E-07 0.280E-07   0.000E+00 0.000E+00 0.000E+00   -.216E-08 0.607E-08 -.400E-09   0.822E-07 -.401E-07 -.482E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82486      5.02695      4.66951         0.001138     -0.000291      0.002825
      5.17514      4.97305      5.33049        -0.001138      0.000291     -0.002825
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244950 eV

  energy  without entropy=       -6.77244950  energy(sigma->0) =       -6.77244950
 d Force = 0.8008612E-05[ 0.793E-05, 0.809E-05]  d Energy = 0.6071264E-05 0.194E-05
 d Force = 0.1531334E-04[ 0.192E-01,-0.191E-01]  d Ewald  = 0.1533730E-04-0.240E-07
 


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


    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  =        -6.772449  see above
  kinetic energy EKIN   =         0.115119
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1335.89 K)
  nose potential ES     =        -0.114446
  nose kinetic   EPS    =         0.000394
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771382 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=-1.010
    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      1.1352: real time      1.1369


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4348582E-05  (-0.4329117E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.70870E-04    rms(broyden)= 0.66648E-04
  rms(prec ) = 0.78236E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538817
  -Hartree energ DENC   =       -27.44125793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255379
  PAW double counting   =        23.33946830      -23.39085826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143363
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245313 eV

  energy without entropy =       -6.77245313  energy(sigma->0) =       -6.77245313


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0264: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1106911E-05  (-0.1220906E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.42457E-04    rms(broyden)= 0.42158E-04
  rms(prec ) = 0.51668E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  1.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538817
  -Hartree energ DENC   =       -27.44114924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253743
  PAW double counting   =        23.33931584      -23.39070508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245423 eV

  energy without entropy =       -6.77245423  energy(sigma->0) =       -6.77245423


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3312: real time      0.3313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1493469E-05  (-0.1485063E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.15221E-04    rms(broyden)= 0.15181E-04
  rms(prec ) = 0.23044E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8350
  0.9992  2.6709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538817
  -Hartree energ DENC   =       -27.44120932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254592
  PAW double counting   =        23.33942113      -23.39081082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147724
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245573 eV

  energy without entropy =       -6.77245573  energy(sigma->0) =       -6.77245573


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0306: real time      0.0306
       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) :-0.9882065E-06  (-0.9856080E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538817
  -Hartree energ DENC   =       -27.44123974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255011
  PAW double counting   =        23.33946811      -23.39085803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245672 eV

  energy without entropy =       -6.77245672  energy(sigma->0) =       -6.77245672


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.3057258823   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1652930385   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404328438
 Fermi energy:       -10.2277739373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1653      0.00000
      3       0.3747      0.00000
      4       0.9553      0.00000
      5       0.9741      0.00000
      6       1.3657      0.00000
      7       1.3724      0.00000
      8       1.3843      0.00000
      9       1.8921      0.00000
     10       2.2793      0.00000
     11       2.2870      0.00000
     12       2.6891      0.00000
     13       2.7179      0.00000
     14       2.7744      0.00000
     15       2.8581      0.00000
     16       2.8693      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
 -2.342  -4.036   0.001  -0.008  -0.005
 -4.036  -6.870   0.001  -0.016  -0.009
  0.001   0.001  -0.339  -0.001  -0.001
 -0.008  -0.016  -0.001  -0.324   0.009
 -0.005  -0.009  -0.001   0.009  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.029   0.320   0.188
 -0.410   0.058   0.004  -0.045  -0.027
 -0.029   0.004   0.000  -0.003  -0.002
  0.320  -0.045  -0.003   0.035   0.021
  0.188  -0.027  -0.002   0.021   0.012


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


    CHARGE:  cpu time      0.1370: 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      0.0922: real time      0.0922
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       2.17651    -2.61615    11.48503    -0.75168    -1.27921     8.31329
  Hartree     8.97054     8.40848    10.06220    -0.08657    -0.14732     0.95741
  E(xc)      -5.92235    -5.97715    -5.81590    -0.00864    -0.01470     0.09553
  Local     -18.99465   -15.60556   -25.57691     0.52847     0.89933    -5.84451
  n-local    -5.59857    -5.36240    -6.05700     0.03720     0.06332    -0.41150
  augment     0.25975     0.27741     0.22530     0.00279     0.00476    -0.03089
  Kinetic    19.06933    20.83852    15.63320     0.27880     0.47448    -3.08359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02970    -0.02709    -0.03435     0.00037     0.00066    -0.00426
  in kB      -0.04758    -0.04341    -0.05503     0.00059     0.00105    -0.00682
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.07 kB
  Total+kin.     0.223      -0.037       0.033      -0.041       0.025      -0.161

 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 -.159E+01 0.176E+02   -.129E+02 0.199E+01 -.220E+02   0.255E+01 -.393E+00 0.435E+01   -.212E-05 0.370E-06 0.221E-05
   -.104E+02 0.159E+01 -.176E+02   0.129E+02 -.199E+01 0.220E+02   -.255E+01 0.393E+00 -.435E+01   0.211E-05 -.371E-06 -.222E-05
 -----------------------------------------------------------------------------------------------
   0.506E-08 0.232E-08 0.108E-07   0.000E+00 0.000E+00 0.000E+00   0.486E-09 0.806E-09 0.130E-08   -.882E-08 -.190E-08 -.451E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81059      5.02914      4.67766         0.001409     -0.000294      0.002641
      5.18941      4.97086      5.32234        -0.001409      0.000294     -0.002641
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245672 eV

  energy  without entropy=       -6.77245672  energy(sigma->0) =       -6.77245672
 d Force = 0.6958421E-05[ 0.159E-05, 0.123E-04]  d Energy = 0.7218934E-05-0.261E-06
 d Force = 0.1412305E-04[ 0.187E-01,-0.187E-01]  d Ewald  = 0.1413566E-04-0.126E-07
 


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


    POTLOK:  cpu time      0.1362: 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  =        -6.772457  see above
  kinetic energy EKIN   =         0.109504
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1270.74 K)
  nose potential ES     =        -0.113143
  nose kinetic   EPS    =         0.004832
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771263 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.898 BETA=-0.927
    WAVPRE:  cpu time      0.0851: real time      0.0851
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.8057: real time      1.8075


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3519: real time      0.3520

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8613931E-08  (-0.4298224E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.27285E-04    rms(broyden)= 0.20963E-04
  rms(prec ) = 0.35126E-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  =        11.04537593
  -Hartree energ DENC   =       -27.44119280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254679
  PAW double counting   =        23.33959721      -23.39098681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245574 eV

  energy without entropy =       -6.77245574  energy(sigma->0) =       -6.77245574


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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      0.1046: real time      0.1046
    MIXING:  cpu time      0.0979: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1064795E-05  (-0.3055650E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.14989E-04    rms(broyden)= 0.14532E-04
  rms(prec ) = 0.26868E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4461
  2.4461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44120055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254689
  PAW double counting   =        23.33959871      -23.39098840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147581
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245680 eV

  energy without entropy =       -6.77245680  energy(sigma->0) =       -6.77245680


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2202855E-05  (-0.3714458E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.41959E-05    rms(broyden)= 0.41223E-05
  rms(prec ) = 0.10305E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8645
  0.9992  2.7298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44122722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254868
  PAW double counting   =        23.33965620      -23.39104605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245900 eV

  energy without entropy =       -6.77245900  energy(sigma->0) =       -6.77245900


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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
    --------------------------------------------
      LOOP:  cpu time      0.1290: real time      0.1291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3784567E-06  (-0.2507434E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44122670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254828
  PAW double counting   =        23.33964059      -23.39103043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145349
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245938 eV

  energy without entropy =       -6.77245938  energy(sigma->0) =       -6.77245938


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057267443   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1648907095   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1408360348
 Fermi energy:       -10.2277271651

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1649      0.00000
      3       0.3828      0.00000
      4       0.9520      0.00000
      5       0.9550      0.00000
      6       1.3550      0.00000
      7       1.3816      0.00000
      8       1.3888      0.00000
      9       1.9331      0.00000
     10       2.2641      0.00000
     11       2.2839      0.00000
     12       2.7146      0.00000
     13       2.7253      0.00000
     14       2.7381      0.00000
     15       2.8486      0.00000
     16       2.8773      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
 -2.342  -4.036   0.001  -0.008  -0.005
 -4.036  -6.870   0.002  -0.015  -0.010
  0.001   0.002  -0.339  -0.001  -0.001
 -0.008  -0.015  -0.001  -0.325   0.009
 -0.005  -0.010  -0.001   0.009  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.031   0.312   0.201
 -0.410   0.058   0.004  -0.044  -0.028
 -0.031   0.004   0.000  -0.003  -0.002
  0.312  -0.044  -0.003   0.033   0.022
  0.201  -0.028  -0.002   0.022   0.014


------------------------ 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      0.0131: 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      0.0976: 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       2.89378    -2.59918    10.75078    -0.86146    -1.33356     8.66709
  Hartree     9.05466     8.41047     9.97609    -0.09922    -0.15358     0.99815
  E(xc)      -5.91414    -5.97695    -5.82429    -0.00990    -0.01532     0.09960
  Local     -19.50185   -15.61755   -25.05770     0.60564     0.93755    -6.09323
  n-local    -5.63388    -5.36323    -6.02083     0.04264     0.06601    -0.42900
  augment     0.25706     0.27735     0.22806     0.00320     0.00496    -0.03220
  Kinetic    18.80455    20.83226    15.90424     0.31952     0.49463    -3.21479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03009    -0.02710    -0.03392     0.00043     0.00067    -0.00438
  in kB      -0.04821    -0.04342    -0.05435     0.00068     0.00108    -0.00703
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.06 kB
  Total+kin.     0.189      -0.038       0.040      -0.036       0.024      -0.157

 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 -.171E+01 0.172E+02   -.138E+02 0.213E+01 -.214E+02   0.274E+01 -.421E+00 0.423E+01   0.197E-05 -.357E-06 0.427E-05
   -.111E+02 0.171E+01 -.172E+02   0.138E+02 -.213E+01 0.214E+02   -.274E+01 0.421E+00 -.423E+01   -.197E-05 0.359E-06 -.428E-05
 -----------------------------------------------------------------------------------------------
   -.201E-09 -.175E-08 0.172E-07   0.000E+00 0.000E+00 0.000E+00   -.156E-08 -.640E-09 0.325E-08   0.304E-08 0.211E-08 -.162E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79723      5.03120      4.68610         0.001565     -0.000307      0.002502
      5.20277      4.96880      5.31390        -0.001565      0.000307     -0.002502
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245938 eV

  energy  without entropy=       -6.77245938  energy(sigma->0) =       -6.77245938
 d Force = 0.2390248E-05[-0.901E-06, 0.568E-05]  d Energy = 0.2666515E-05-0.276E-06
 d Force = 0.1222472E-04[ 0.173E-01,-0.173E-01]  d Ewald  = 0.1223465E-04-0.993E-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  =        -6.772459  see above
  kinetic energy EKIN   =         0.098783
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1146.32 K)
  nose potential ES     =        -0.110462
  nose kinetic   EPS    =         0.013071
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771068 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      0.0833: 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      1.8001: real time      1.8020


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0674
    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      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2670541E-06  (-0.3777285E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418923 magnetization 

 Broyden mixing:
  rms(total) = 0.45186E-04    rms(broyden)= 0.41752E-04
  rms(prec ) = 0.48430E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536592
  -Hartree energ DENC   =       -27.44121433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254690
  PAW double counting   =        23.34121748      -23.39260724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245874 eV

  energy without entropy =       -6.77245874  energy(sigma->0) =       -6.77245874


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0265: real time      0.0265
       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) :-0.2830979E-06  (-0.4913214E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418923 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536592
  -Hartree energ DENC   =       -27.44135725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256797
  PAW double counting   =        23.34146621      -23.39285671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133159
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245902 eV

  energy without entropy =       -6.77245902  energy(sigma->0) =       -6.77245902


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3774     alpha+bet : -0.0552

 val. band max:      -10.3056657956   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1648903488   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1407754468
 Fermi energy:       -10.2277258440

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1649      0.00000
      3       0.3771      0.00000
      4       0.9556      0.00000
      5       0.9660      0.00000
      6       1.3668      0.00000
      7       1.3710      0.00000
      8       1.3849      0.00000
      9       1.9215      0.00000
     10       2.2606      0.00000
     11       2.2818      0.00000
     12       2.7047      0.00000
     13       2.7197      0.00000
     14       2.7592      0.00000
     15       2.8576      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
 -2.342  -4.036   0.001  -0.007  -0.005
 -4.036  -6.870   0.002  -0.015  -0.010
  0.001   0.002  -0.339  -0.001  -0.001
 -0.007  -0.015  -0.001  -0.326   0.009
 -0.005  -0.010  -0.001   0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.033   0.303   0.213
 -0.410   0.058   0.005  -0.043  -0.030
 -0.033   0.005   0.000  -0.003  -0.002
  0.303  -0.043  -0.003   0.032   0.022
  0.213  -0.030  -0.002   0.022   0.016


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


    CHARGE:  cpu time      0.1338: real time      0.1338
    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      0.0964: 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       3.59107    -2.58270    10.03699    -0.96816    -1.37578     8.94197
  Hartree     9.13641     8.41239     9.89237    -0.11150    -0.15845     1.02981
  E(xc)      -5.90620    -5.97679    -5.83247    -0.01112    -0.01581     0.10275
  Local     -19.99489   -15.62920   -24.55296     0.68066     0.96722    -6.28647
  n-local    -5.66821    -5.36404    -5.98566     0.04792     0.06810    -0.44260
  augment     0.25445     0.27729     0.23072     0.00360     0.00511    -0.03323
  Kinetic    18.54716    20.82614    16.16768     0.35909     0.51029    -3.31675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03046    -0.02716    -0.03358     0.00048     0.00070    -0.00452
  in kB      -0.04880    -0.04351    -0.05380     0.00076     0.00111    -0.00725
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.05 kB
  Total+kin.     0.149      -0.039       0.040      -0.030       0.022      -0.144

 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 -.181E+01 0.167E+02   -.146E+02 0.225E+01 -.208E+02   0.290E+01 -.446E+00 0.412E+01   0.112E-04 -.146E-05 0.284E-04
   -.118E+02 0.181E+01 -.167E+02   0.146E+02 -.225E+01 0.208E+02   -.290E+01 0.446E+00 -.412E+01   -.111E-04 0.147E-05 -.285E-04
 -----------------------------------------------------------------------------------------------
   -.327E-07 -.232E-07 0.361E-07   0.000E+00 0.000E+00 0.000E+00   -.483E-08 -.739E-08 -.270E-07   0.331E-07 0.838E-08 -.437E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78503      5.03307      4.69452         0.001591     -0.000301      0.002312
      5.21497      4.96693      5.30548        -0.001591      0.000301     -0.002312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245902 eV

  energy  without entropy=       -6.77245902  energy(sigma->0) =       -6.77245902
 d Force = 0.8994504E-06[-0.101E-05, 0.280E-05]  d Energy =-0.3624128E-06 0.126E-05
 d Force = 0.1000678E-04[ 0.152E-01,-0.152E-01]  d Ewald  = 0.1001379E-04-0.701E-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  =        -6.772459  see above
  kinetic energy EKIN   =         0.085069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  987.18 K)
  nose potential ES     =        -0.106579
  nose kinetic   EPS    =         0.023089
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770880 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      0.0833: 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      1.1285: real time      1.1303


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    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      0.1029: real time      0.1029
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8752423E-06  (-0.3272849E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.72452E-04    rms(broyden)= 0.70787E-04
  rms(prec ) = 0.80009E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535829
  -Hartree energ DENC   =       -27.44145216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258230
  PAW double counting   =        23.34414218      -23.39553301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61124189
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245786 eV

  energy without entropy =       -6.77245786  energy(sigma->0) =       -6.77245786


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0263: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4750675E-06  (-0.7345157E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535829
  -Hartree energ DENC   =       -27.44129102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255849
  PAW double counting   =        23.34387372      -23.39526362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138063
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245834 eV

  energy without entropy =       -6.77245834  energy(sigma->0) =       -6.77245834


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3782     alpha+bet : -0.0552

 val. band max:      -10.3056903143   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655135688   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1401767455
 Fermi energy:       -10.2277478583

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1655      0.00000
      3       0.3752      0.00000
      4       0.9557      0.00000
      5       0.9710      0.00000
      6       1.3654      0.00000
      7       1.3720      0.00000
      8       1.3819      0.00000
      9       1.9148      0.00000
     10       2.2622      0.00000
     11       2.2783      0.00000
     12       2.6966      0.00000
     13       2.7202      0.00000
     14       2.7675      0.00000
     15       2.8549      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
 -2.342  -4.036   0.001  -0.007  -0.005
 -4.036  -6.870   0.002  -0.014  -0.011
  0.001   0.002  -0.339  -0.001  -0.001
 -0.007  -0.014  -0.001  -0.326   0.009
 -0.005  -0.011  -0.001   0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.035   0.295   0.224
 -0.410   0.058   0.005  -0.042  -0.032
 -0.035   0.005   0.000  -0.004  -0.003
  0.295  -0.042  -0.004   0.030   0.023
  0.224  -0.032  -0.003   0.023   0.017


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0832: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       4.24833    -2.56716     9.36419    -1.06874    -1.40684     9.14434
  Hartree     9.21348     8.41421     9.81348    -0.12309    -0.16202     1.05311
  E(xc)      -5.89868    -5.97660    -5.84014    -0.01228    -0.01616     0.10507
  Local     -20.45963   -15.64019   -24.07721     0.75136     0.98906    -6.42873
  n-local    -5.70057    -5.36480    -5.95252     0.05290     0.06964    -0.45261
  augment     0.25203     0.27723     0.23317     0.00397     0.00522    -0.03397
  Kinetic    18.30456    20.82040    16.41600     0.39639     0.52181    -3.39180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03074    -0.02718    -0.03329     0.00053     0.00070    -0.00458
  in kB      -0.04926    -0.04354    -0.05334     0.00084     0.00113    -0.00735
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.03 kB
  Total+kin.     0.108      -0.040       0.035      -0.023       0.019      -0.125

 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 -.190E+01 0.163E+02   -.154E+02 0.237E+01 -.203E+02   0.305E+01 -.469E+00 0.401E+01   0.805E-07 0.225E-06 0.170E-04
   -.123E+02 0.190E+01 -.163E+02   0.154E+02 -.237E+01 0.203E+02   -.305E+01 0.469E+00 -.401E+01   -.580E-07 -.246E-06 -.170E-04
 -----------------------------------------------------------------------------------------------
   0.176E-07 -.423E-08 -.737E-09   0.000E+00 0.000E+00 0.000E+00   -.145E-08 -.156E-08 0.184E-08   0.226E-07 -.212E-07 -.147E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77413      5.03475      4.70267         0.001532     -0.000292      0.002173
      5.22587      4.96525      5.29733        -0.001532      0.000292     -0.002173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245834 eV

  energy  without entropy=       -6.77245834  energy(sigma->0) =       -6.77245834
 d Force = 0.1559039E-05[ 0.108E-05, 0.203E-05]  d Energy =-0.6832727E-06 0.224E-05
 d Force = 0.7620422E-05[ 0.128E-01,-0.128E-01]  d Ewald  = 0.7624755E-05-0.433E-08
 


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


    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  =        -6.772458  see above
  kinetic energy EKIN   =         0.070537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  818.54 K)
  nose potential ES     =        -0.101719
  nose kinetic   EPS    =         0.032884
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770756 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.724 BETA=-0.754
    WAVPRE:  cpu time      0.0851: real time      0.0851
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1301: real time      1.1324


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3553: real time      0.3554

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2753063E-05  (-0.2468513E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.14982E-04    rms(broyden)= 0.10316E-04
  rms(prec ) = 0.15135E-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  =        11.04535279
  -Hartree energ DENC   =       -27.44100652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251729
  PAW double counting   =        23.34620674      -23.39759499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162236
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246061 eV

  energy without entropy =       -6.77246061  energy(sigma->0) =       -6.77246061


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0266: real time      0.0266
       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) :-0.1729391E-06  (-0.2467257E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535279
  -Hartree energ DENC   =       -27.44097164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251221
  PAW double counting   =        23.34621322      -23.39760149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61165230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246079 eV

  energy without entropy =       -6.77246079  energy(sigma->0) =       -6.77246079


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3767     alpha+bet : -0.0552

 val. band max:      -10.3058261516   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644810248   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1413451268
 Fermi energy:       -10.2278524560

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1645      0.00000
      3       0.3761      0.00000
      4       0.9554      0.00000
      5       0.9710      0.00000
      6       1.3684      0.00000
      7       1.3701      0.00000
      8       1.3871      0.00000
      9       1.8994      0.00000
     10       2.2814      0.00000
     11       2.2857      0.00000
     12       2.6969      0.00000
     13       2.7177      0.00000
     14       2.7669      0.00000
     15       2.8575      0.00000
     16       2.8728      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
 -2.342  -4.036   0.001  -0.007  -0.006
 -4.036  -6.870   0.002  -0.014  -0.011
  0.001   0.002  -0.339  -0.001  -0.001
 -0.007  -0.014  -0.001  -0.327   0.010
 -0.006  -0.011  -0.001   0.010  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.036   0.287   0.234
 -0.410   0.058   0.005  -0.041  -0.033
 -0.036   0.005   0.000  -0.004  -0.003
  0.287  -0.041  -0.004   0.028   0.023
  0.234  -0.033  -0.003   0.023   0.019


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


    CHARGE:  cpu time      0.1413: real time      0.1414
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0846: real time      0.0846
    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       4.85281    -2.55287     8.74541    -1.16122    -1.42842     9.28505
  Hartree     9.28442     8.41592     9.74094    -0.13374    -0.16451     1.06932
  E(xc)      -5.89170    -5.97638    -5.84718    -0.01334    -0.01641     0.10670
  Local     -20.88714   -15.65033   -23.63969     0.81639     1.00424    -6.52769
  n-local    -5.73036    -5.36553    -5.92207     0.05748     0.07071    -0.45957
  augment     0.24984     0.27718     0.23542     0.00431     0.00530    -0.03449
  Kinetic    18.08148    20.81523    16.64455     0.43070     0.52982    -3.44403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03090    -0.02703    -0.03289     0.00058     0.00073    -0.00470
  in kB      -0.04950    -0.04331    -0.05270     0.00092     0.00116    -0.00753
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.02 kB
  Total+kin.     0.072      -0.040       0.026      -0.018       0.016      -0.106

 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 0.158E+02   -.160E+02 0.247E+01 -.197E+02   0.318E+01 -.489E+00 0.391E+01   -.391E-04 0.606E-05 -.482E-04
   -.129E+02 0.198E+01 -.158E+02   0.160E+02 -.247E+01 0.197E+02   -.318E+01 0.489E+00 -.391E+01   0.391E-04 -.606E-05 0.482E-04
 -----------------------------------------------------------------------------------------------
   -.206E-07 0.464E-07 0.881E-07   0.000E+00 0.000E+00 0.000E+00   -.135E-07 0.291E-07 0.135E-07   0.633E-09 -.359E-08 -.294E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76456      5.03622      4.71038         0.001643     -0.000308      0.002214
      5.23544      4.96378      5.28962        -0.001643      0.000308     -0.002214
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246079 eV

  energy  without entropy=       -6.77246079  energy(sigma->0) =       -6.77246079
 d Force = 0.2502830E-05[ 0.173E-05, 0.328E-05]  d Energy = 0.2450935E-05 0.519E-07
 d Force = 0.5511389E-05[ 0.104E-01,-0.104E-01]  d Ewald  = 0.5504038E-05 0.735E-08
 


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


    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  =        -6.772461  see above
  kinetic energy EKIN   =         0.056830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  659.48 K)
  nose potential ES     =        -0.096121
  nose kinetic   EPS    =         0.041042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770710 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      0.0855: real time      0.0855
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1535: real time      1.1576


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    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      0.1069: real time      0.1069
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3504: real time      0.3505

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1917566E-05  (-0.2013569E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418923 magnetization 

 Broyden mixing:
  rms(total) = 0.48150E-04    rms(broyden)= 0.47541E-04
  rms(prec ) = 0.60661E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534904
  -Hartree energ DENC   =       -27.44067983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30247078
  PAW double counting   =        23.34804218      -23.39942910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61190204
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246253 eV

  energy without entropy =       -6.77246253  energy(sigma->0) =       -6.77246253


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0488: real time      0.0489
     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      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2267771E-06  (-0.9301058E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418923 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534904
  -Hartree energ DENC   =       -27.44098297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251532
  PAW double counting   =        23.34855606      -23.39994481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164183
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246276 eV

  energy without entropy =       -6.77246276  energy(sigma->0) =       -6.77246276


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.3058209136   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664312913   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1393896222
 Fermi energy:       -10.2278373119

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1664      0.00000
      3       0.3783      0.00000
      4       0.9547      0.00000
      5       0.9645      0.00000
      6       1.3630      0.00000
      7       1.3687      0.00000
      8       1.3885      0.00000
      9       1.8963      0.00000
     10       2.2798      0.00000
     11       2.2844      0.00000
     12       2.7019      0.00000
     13       2.7140      0.00000
     14       2.7582      0.00000
     15       2.8554      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
 -2.342  -4.036   0.001  -0.007  -0.006
 -4.036  -6.870   0.002  -0.014  -0.012
  0.001   0.002  -0.339  -0.001  -0.001
 -0.007  -0.014  -0.001  -0.328   0.010
 -0.006  -0.012  -0.001   0.010  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.037   0.280   0.242
 -0.410   0.058   0.005  -0.040  -0.034
 -0.037   0.005   0.000  -0.004  -0.003
  0.280  -0.040  -0.004   0.027   0.023
  0.242  -0.034  -0.003   0.023   0.020


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


    CHARGE:  cpu time      0.1473: real time      0.1473
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0850: real time      0.0851
    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       5.39871    -2.53997     8.18661    -1.24474    -1.44242     9.37643
  Hartree     9.34845     8.41744     9.67541    -0.14336    -0.16612     1.07985
  E(xc)      -5.88547    -5.97624    -5.85358    -0.01430    -0.01657     0.10775
  Local     -21.27316   -15.65944   -23.24456     0.87511     1.01409    -6.59193
  n-local    -5.75725    -5.36617    -5.89455     0.06161     0.07140    -0.46410
  augment     0.24786     0.27714     0.23747     0.00462     0.00536    -0.03484
  Kinetic    17.87999    20.81049    16.85083     0.46168     0.53501    -3.47793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03113    -0.02701    -0.03263     0.00062     0.00074    -0.00477
  in kB      -0.04988    -0.04327    -0.05228     0.00100     0.00118    -0.00764
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.01 kB
  Total+kin.     0.042      -0.041       0.015      -0.013       0.013      -0.087

 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 0.154E+02   -.166E+02 0.256E+01 -.192E+02   0.329E+01 -.506E+00 0.381E+01   -.322E-04 0.500E-05 -.438E-04
   -.133E+02 0.205E+01 -.154E+02   0.166E+02 -.256E+01 0.192E+02   -.329E+01 0.506E+00 -.381E+01   0.323E-04 -.495E-05 0.439E-04
 -----------------------------------------------------------------------------------------------
   0.738E-08 -.286E-07 -.310E-07   0.000E+00 0.000E+00 0.000E+00   0.173E-08 -.102E-07 -.860E-08   0.189E-07 0.528E-07 0.136E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75623      5.03750      4.71752         0.001788     -0.000323      0.002252
      5.24377      4.96250      5.28248        -0.001788      0.000323     -0.002252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246276 eV

  energy  without entropy=       -6.77246276  energy(sigma->0) =       -6.77246276
 d Force = 0.2498444E-05[ 0.155E-05, 0.345E-05]  d Energy = 0.1971404E-05 0.527E-06
 d Force = 0.3745205E-05[ 0.831E-02,-0.830E-02]  d Ewald  = 0.3746415E-05-0.121E-08
 


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


    POTLOK:  cpu time      0.1411: real time      0.1413


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


           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  =        -6.772463  see above
  kinetic energy EKIN   =         0.044876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  520.76 K)
  nose potential ES     =        -0.090010
  nose kinetic   EPS    =         0.046877
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770719 eV

  maximum distance moved by ions :      0.98E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.671 BETA=-0.701
    WAVPRE:  cpu time      0.0870: real time      0.0870
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0104: real time      0.0105
     LOOP+:  cpu time      1.1580: real time      1.1599


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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
    CHARGE:  cpu time      0.1094: real time      0.1094
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1619839E-05  (-0.1558889E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.31519E-04    rms(broyden)= 0.30993E-04
  rms(prec ) = 0.37951E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534663
  -Hartree energ DENC   =       -27.44152162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259561
  PAW double counting   =        23.35083367      -23.40222604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61117883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246415 eV

  energy without entropy =       -6.77246415  energy(sigma->0) =       -6.77246415


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0307: real time      0.0307
       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) :-0.1959725E-06  (-0.3825953E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534663
  -Hartree energ DENC   =       -27.44137966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257411
  PAW double counting   =        23.35044636      -23.40183748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61130073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246435 eV

  energy without entropy =       -6.77246435  energy(sigma->0) =       -6.77246435


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3056503650   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663977609   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1392526041
 Fermi energy:       -10.2276841270

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1664      0.00000
      3       0.3799      0.00000
      4       0.9541      0.00000
      5       0.9596      0.00000
      6       1.3651      0.00000
      7       1.3684      0.00000
      8       1.3878      0.00000
      9       1.9089      0.00000
     10       2.2776      0.00000
     11       2.2824      0.00000
     12       2.7095      0.00000
     13       2.7161      0.00000
     14       2.7477      0.00000
     15       2.8548      0.00000
     16       2.8717      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
 -2.342  -4.036   0.001  -0.007  -0.006
 -4.036  -6.870   0.002  -0.013  -0.012
  0.001   0.002  -0.339  -0.002  -0.001
 -0.007  -0.013  -0.002  -0.328   0.010
 -0.006  -0.012  -0.001   0.010  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.038   0.274   0.249
 -0.410   0.058   0.005  -0.039  -0.035
 -0.038   0.005   0.001  -0.004  -0.003
  0.274  -0.039  -0.004   0.026   0.024
  0.249  -0.035  -0.003   0.024   0.021


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


    CHARGE:  cpu time      0.1428: real time      0.1428
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0865: real time      0.0865
    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       5.88550    -2.52847     7.68831    -1.31921    -1.45064     9.43019
  Hartree     9.40548     8.41874     9.61691    -0.15193    -0.16707     1.08603
  E(xc)      -5.87997    -5.97618    -5.85934    -0.01516    -0.01667     0.10837
  Local     -21.61731   -15.66755   -22.89212     0.92746     1.01985    -6.62968
  n-local    -5.78119    -5.36671    -5.86997     0.06530     0.07181    -0.46675
  augment     0.24605     0.27709     0.23930     0.00490     0.00539    -0.03504
  Kinetic    17.70015    20.80607    17.03463     0.48930     0.53805    -3.49782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03154    -0.02726    -0.03253     0.00066     0.00072    -0.00470
  in kB      -0.05053    -0.04367    -0.05212     0.00106     0.00116    -0.00754
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.018      -0.042       0.004      -0.009       0.011      -0.070

 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 0.151E+02   -.171E+02 0.263E+01 -.188E+02   0.338E+01 -.521E+00 0.372E+01   0.402E-04 -.596E-05 0.393E-04
   -.137E+02 0.211E+01 -.151E+02   0.171E+02 -.263E+01 0.188E+02   -.338E+01 0.521E+00 -.372E+01   -.401E-04 0.598E-05 -.393E-04
 -----------------------------------------------------------------------------------------------
   -.362E-07 -.254E-07 -.459E-07   0.000E+00 0.000E+00 0.000E+00   -.672E-08 -.116E-07 -.420E-08   0.329E-07 0.189E-07 0.577E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74904      5.03860      4.72404         0.001849     -0.000320      0.002133
      5.25096      4.96140      5.27596        -0.001849      0.000320     -0.002133
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246435 eV

  energy  without entropy=       -6.77246435  energy(sigma->0) =       -6.77246435
 d Force = 0.1723735E-05[ 0.511E-06, 0.294E-05]  d Energy = 0.1589034E-05 0.135E-06
 d Force = 0.2405752E-05[ 0.651E-02,-0.650E-02]  d Ewald  = 0.2416167E-05-0.104E-07
 


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


    POTLOK:  cpu time      0.1406: real time      0.1407


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


           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  =        -6.772464  see above
  kinetic energy EKIN   =         0.034998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.13 K)
  nose potential ES     =        -0.083583
  nose kinetic   EPS    =         0.050287
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770761 eV

  maximum distance moved by ions :      0.86E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.689
    WAVPRE:  cpu time      0.0923: real time      0.0923
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0110: real time      0.0110
     LOOP+:  cpu time      1.1688: real time      1.1705


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3531: real time      0.3532

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1087480E-05  (-0.1271501E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.15074E-04    rms(broyden)= 0.14549E-04
  rms(prec ) = 0.17872E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534533
  -Hartree energ DENC   =       -27.44110486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253156
  PAW double counting   =        23.35003941      -23.40142718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246524 eV

  energy without entropy =       -6.77246524  energy(sigma->0) =       -6.77246524


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.1038115E-06  (-0.3278764E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534533
  -Hartree energ DENC   =       -27.44115855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253933
  PAW double counting   =        23.35030457      -23.40169317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246534 eV

  energy without entropy =       -6.77246534  energy(sigma->0) =       -6.77246534


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057446461   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673309570   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384136891
 Fermi energy:       -10.2277957702

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1673      0.00000
      3       0.3797      0.00000
      4       0.9539      0.00000
      5       0.9561      0.00000
      6       1.3629      0.00000
      7       1.3687      0.00000
      8       1.3850      0.00000
      9       1.9318      0.00000
     10       2.2538      0.00000
     11       2.2811      0.00000
     12       2.7110      0.00000
     13       2.7214      0.00000
     14       2.7409      0.00000
     15       2.8512      0.00000
     16       2.8687      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
 -2.342  -4.036   0.001  -0.006  -0.006
 -4.036  -6.870   0.002  -0.013  -0.012
  0.001   0.002  -0.339  -0.002  -0.001
 -0.006  -0.013  -0.002  -0.328   0.010
 -0.006  -0.012  -0.001   0.010  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.039   0.268   0.255
 -0.410   0.058   0.006  -0.038  -0.036
 -0.039   0.006   0.001  -0.004  -0.003
  0.268  -0.038  -0.004   0.025   0.024
  0.255  -0.036  -0.003   0.024   0.022


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


    CHARGE:  cpu time      0.1393: real time      0.1393
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0961: 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       6.31617    -2.51829     7.24746    -1.38509    -1.45461     9.45635
  Hartree     9.45603     8.41996     9.56524    -0.15952    -0.16753     1.08905
  E(xc)      -5.87500    -5.97601    -5.86434    -0.01592    -0.01671     0.10866
  Local     -21.92190   -15.67477   -22.58043     0.97378     1.02265    -6.64809
  n-local    -5.80242    -5.36723    -5.84828     0.06856     0.07200    -0.46805
  augment     0.24444     0.27706     0.24093     0.00515     0.00541    -0.03513
  Kinetic    17.54124    20.80242    17.19747     0.51374     0.53953    -3.50754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03168    -0.02712    -0.03220     0.00071     0.00074    -0.00476
  in kB      -0.05076    -0.04345    -0.05160     0.00113     0.00118    -0.00762
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.000      -0.042      -0.005      -0.007       0.009      -0.056

 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 -.216E+01 0.148E+02   -.175E+02 0.270E+01 -.184E+02   0.347E+01 -.534E+00 0.364E+01   -.175E-04 0.288E-05 -.159E-04
   -.141E+02 0.216E+01 -.148E+02   0.175E+02 -.270E+01 0.184E+02   -.347E+01 0.534E+00 -.364E+01   0.174E-04 -.289E-05 0.158E-04
 -----------------------------------------------------------------------------------------------
   0.108E-06 0.374E-08 0.784E-07   0.000E+00 0.000E+00 0.000E+00   0.136E-07 0.792E-08 0.101E-07   -.116E-06 -.150E-07 -.844E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.74285      5.03956      4.72994         0.002030     -0.000340      0.002157
      5.25715      4.96044      5.27006        -0.002030      0.000340     -0.002157
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246534 eV

  energy  without entropy=       -6.77246534  energy(sigma->0) =       -6.77246534
 d Force = 0.6500893E-06[-0.348E-06, 0.165E-05]  d Energy = 0.9953191E-06-0.345E-06
 d Force = 0.1297043E-05[ 0.505E-02,-0.505E-02]  d Ewald  = 0.1297188E-05-0.145E-09
 


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


    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  =        -6.772465  see above
  kinetic energy EKIN   =         0.027128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.80 K)
  nose potential ES     =        -0.077003
  nose kinetic   EPS    =         0.051525
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770815 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=-0.682
    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      1.1430: real time      1.1446


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1033: real time      0.1033
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3468: real time      0.3469

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3205570E-06  (-0.9998281E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.13139E-04    rms(broyden)= 0.12872E-04
  rms(prec ) = 0.16853E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534473
  -Hartree energ DENC   =       -27.44131956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256178
  PAW double counting   =        23.35107997      -23.40247073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134754
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246492 eV

  energy without entropy =       -6.77246492  energy(sigma->0) =       -6.77246492


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0308: real time      0.0309
       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) :-0.1538987E-06  (-0.8653629E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534473
  -Hartree energ DENC   =       -27.44125545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255267
  PAW double counting   =        23.35089386      -23.40228401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140330
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246507 eV

  energy without entropy =       -6.77246507  energy(sigma->0) =       -6.77246507


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.3057016504   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1652357163   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404659341
 Fermi energy:       -10.2277558574

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1652      0.00000
      3       0.3789      0.00000
      4       0.9554      0.00000
      5       0.9612      0.00000
      6       1.3666      0.00000
      7       1.3691      0.00000
      8       1.3872      0.00000
      9       1.9283      0.00000
     10       2.2562      0.00000
     11       2.2826      0.00000
     12       2.7106      0.00000
     13       2.7210      0.00000
     14       2.7494      0.00000
     15       2.8560      0.00000
     16       2.8682      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
 -2.342  -4.036   0.001  -0.006  -0.006
 -4.036  -6.870   0.002  -0.013  -0.013
  0.001   0.002  -0.339  -0.002  -0.001
 -0.006  -0.013  -0.002  -0.329   0.010
 -0.006  -0.013  -0.001   0.010  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.040   0.263   0.260
 -0.410   0.058   0.006  -0.037  -0.037
 -0.040   0.006   0.001  -0.004  -0.004
  0.263  -0.037  -0.004   0.024   0.024
  0.260  -0.037  -0.004   0.024   0.023


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


    CHARGE:  cpu time      0.1408: real time      0.1408
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0860: real time      0.0860
    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       6.69567    -2.50932     6.85900    -1.44313    -1.45558     9.46288
  Hartree     9.50052     8.42100     9.51967    -0.16620    -0.16764     1.08980
  E(xc)      -5.87068    -5.97593    -5.86880    -0.01658    -0.01673     0.10874
  Local     -22.19022   -15.68110   -22.30572     1.01458     1.02333    -6.65268
  n-local    -5.82110    -5.36767    -5.82914     0.07143     0.07205    -0.46837
  augment     0.24301     0.27702     0.24239     0.00537     0.00542    -0.03516
  Kinetic    17.40112    20.79906    17.34082     0.53527     0.53988    -3.50997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03195    -0.02719    -0.03203     0.00073     0.00074    -0.00475
  in kB      -0.05118    -0.04357    -0.05132     0.00118     0.00118    -0.00760
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.013      -0.043      -0.014      -0.005       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
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.221E+01 0.145E+02   -.179E+02 0.275E+01 -.180E+02   0.354E+01 -.545E+00 0.357E+01   0.698E-05 -.117E-05 0.110E-04
   -.143E+02 0.221E+01 -.145E+02   0.179E+02 -.275E+01 0.180E+02   -.354E+01 0.545E+00 -.357E+01   -.689E-05 0.116E-05 -.109E-04
 -----------------------------------------------------------------------------------------------
   -.674E-07 0.137E-07 -.669E-07   0.000E+00 0.000E+00 0.000E+00   -.865E-08 0.206E-08 -.988E-08   0.875E-07 -.970E-08 0.624E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73751      5.04037      4.73525         0.002070     -0.000340      0.002103
      5.26249      4.95963      5.26475        -0.002070      0.000340     -0.002103
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246507 eV

  energy  without entropy=       -6.77246507  energy(sigma->0) =       -6.77246507
 d Force = 0.1730004E-06[-0.322E-06, 0.668E-06]  d Energy =-0.2704698E-06 0.443E-06
 d Force = 0.6027521E-06[ 0.391E-02,-0.391E-02]  d Ewald  = 0.6027452E-06 0.684E-11
 


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


    POTLOK:  cpu time      0.1406: real time      0.1407


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


           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  =        -6.772465  see above
  kinetic energy EKIN   =         0.021005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.75 K)
  nose potential ES     =        -0.070400
  nose kinetic   EPS    =         0.050993
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770867 eV

  maximum distance moved by ions :      0.67E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.681
    WAVPRE:  cpu time      0.0937: real time      0.0937
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.1606: real time      1.1623


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0481: 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      0.1062: real time      0.1062
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2558334E-07  (-0.7266029E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.88924E-05    rms(broyden)= 0.86869E-05
  rms(prec ) = 0.13229E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534473
  -Hartree energ DENC   =       -27.44117007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254082
  PAW double counting   =        23.35047482      -23.40186426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147737
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246489 eV

  energy without entropy =       -6.77246489  energy(sigma->0) =       -6.77246489


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0479: real time      0.0479
     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      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1187557E-06  (-0.6210357E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534473
  -Hartree energ DENC   =       -27.44119035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254391
  PAW double counting   =        23.35049973      -23.40188925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246501 eV

  energy without entropy =       -6.77246501  energy(sigma->0) =       -6.77246501


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.3057301016   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653413383   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1403887633
 Fermi energy:       -10.2277629138

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1653      0.00000
      3       0.3781      0.00000
      4       0.9550      0.00000
      5       0.9647      0.00000
      6       1.3627      0.00000
      7       1.3711      0.00000
      8       1.3884      0.00000
      9       1.9187      0.00000
     10       2.2680      0.00000
     11       2.2813      0.00000
     12       2.7059      0.00000
     13       2.7207      0.00000
     14       2.7556      0.00000
     15       2.8514      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
 -2.342  -4.036   0.001  -0.006  -0.006
 -4.036  -6.870   0.002  -0.013  -0.013
  0.001   0.002  -0.339  -0.002  -0.002
 -0.006  -0.013  -0.002  -0.329   0.010
 -0.006  -0.013  -0.002   0.010  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.041   0.258   0.265
 -0.410   0.058   0.006  -0.036  -0.037
 -0.041   0.006   0.001  -0.004  -0.004
  0.258  -0.036  -0.004   0.023   0.024
  0.265  -0.037  -0.004   0.024   0.024


------------------------ 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      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       7.02969    -2.50143     6.51708    -1.49422    -1.45446     9.45587
  Hartree     9.53970     8.42193     9.47958    -0.17209    -0.16751     1.08899
  E(xc)      -5.86685    -5.97583    -5.87270    -0.01717    -0.01671     0.10866
  Local     -22.42643   -15.68668   -22.06396     1.05050     1.02255    -6.64776
  n-local    -5.83755    -5.36806    -5.81231     0.07396     0.07200    -0.46802
  augment     0.24175     0.27700     0.24368     0.00556     0.00541    -0.03513
  Kinetic    17.27784    20.79617    17.46706     0.55422     0.53947    -3.50737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03211    -0.02716    -0.03182     0.00076     0.00074    -0.00476
  in kB      -0.05144    -0.04352    -0.05098     0.00121     0.00119    -0.00763
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.023      -0.043      -0.021      -0.003       0.006      -0.037

 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 -.225E+01 0.142E+02   -.182E+02 0.280E+01 -.177E+02   0.360E+01 -.554E+00 0.351E+01   -.651E-05 0.688E-06 -.152E-05
   -.146E+02 0.225E+01 -.142E+02   0.182E+02 -.280E+01 0.177E+02   -.360E+01 0.554E+00 -.351E+01   0.656E-05 -.736E-06 0.155E-05
 -----------------------------------------------------------------------------------------------
   -.788E-07 0.290E-07 -.575E-07   0.000E+00 0.000E+00 0.000E+00   -.132E-07 0.165E-08 -.620E-08   0.493E-07 -.479E-07 0.362E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73290      5.04108      4.74001         0.002120     -0.000348      0.002071
      5.26710      4.95892      5.25999        -0.002120      0.000348     -0.002071
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246501 eV

  energy  without entropy=       -6.77246501  energy(sigma->0) =       -6.77246501
 d Force = 0.7699185E-07[-0.314E-06, 0.468E-06]  d Energy =-0.6072635E-07 0.138E-06
 d Force =-0.2987836E-08[ 0.303E-02,-0.303E-02]  d Ewald  =-0.3079698E-08 0.919E-10
 


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


    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  =        -6.772465  see above
  kinetic energy EKIN   =         0.016312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.29 K)
  nose potential ES     =        -0.063876
  nose kinetic   EPS    =         0.049116
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770912 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=-0.684
    WAVPRE:  cpu time      0.0829: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1337: real time      1.1352


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0263: 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      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3431

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2138586E-06  (-0.5064254E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.44766E-05    rms(broyden)= 0.42859E-05
  rms(prec ) = 0.65670E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534509
  -Hartree energ DENC   =       -27.44121911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254943
  PAW double counting   =        23.35001665      -23.40140627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246511 eV

  energy without entropy =       -6.77246511  energy(sigma->0) =       -6.77246511


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    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) :-0.7440774E-07  (-0.1154312E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534509
  -Hartree energ DENC   =       -27.44120698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254736
  PAW double counting   =        23.35001974      -23.40140932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246518 eV

  energy without entropy =       -6.77246518  energy(sigma->0) =       -6.77246518


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057237534   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649708303   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1407529231
 Fermi energy:       -10.2277162030

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1650      0.00000
      3       0.3776      0.00000
      4       0.9551      0.00000
      5       0.9654      0.00000
      6       1.3610      0.00000
      7       1.3735      0.00000
      8       1.3909      0.00000
      9       1.9039      0.00000
     10       2.2829      0.00000
     11       2.2867      0.00000
     12       2.7024      0.00000
     13       2.7160      0.00000
     14       2.7586      0.00000
     15       2.8512      0.00000
     16       2.8787      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
 -2.342  -4.036   0.001  -0.006  -0.006
 -4.036  -6.870   0.002  -0.012  -0.013
  0.001   0.002  -0.339  -0.002  -0.002
 -0.006  -0.012  -0.002  -0.330   0.010
 -0.006  -0.013  -0.002   0.010  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.041   0.254   0.269
 -0.410   0.058   0.006  -0.036  -0.038
 -0.041   0.006   0.001  -0.004  -0.004
  0.254  -0.036  -0.004   0.022   0.024
  0.269  -0.038  -0.004   0.024   0.025


------------------------ 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      0.0131: 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      0.0966: 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       7.32405    -2.49448     6.21577    -1.53924    -1.45195     9.43976
  Hartree     9.57422     8.42275     9.44424    -0.17727    -0.16722     1.08714
  E(xc)      -5.86348    -5.97575    -5.87615    -0.01769    -0.01668     0.10847
  Local     -22.63457   -15.69160   -21.85089     1.08215     1.02078    -6.63643
  n-local    -5.85205    -5.36840    -5.79747     0.07619     0.07187    -0.46722
  augment     0.24064     0.27697     0.24481     0.00572     0.00540    -0.03507
  Kinetic    17.16917    20.79359    17.57828     0.57091     0.53854    -3.50139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03228    -0.02718    -0.03166     0.00078     0.00074    -0.00475
  in kB      -0.05171    -0.04355    -0.05072     0.00124     0.00119    -0.00760
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.030      -0.043      -0.027      -0.002       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
 -----------------------------------------------------------------------------------------------
   0.148E+02 -.228E+01 0.140E+02   -.185E+02 0.284E+01 -.174E+02   0.366E+01 -.562E+00 0.345E+01   -.303E-06 -.972E-07 0.920E-06
   -.148E+02 0.228E+01 -.140E+02   0.185E+02 -.284E+01 0.174E+02   -.366E+01 0.562E+00 -.345E+01   0.237E-06 0.130E-06 -.956E-06
 -----------------------------------------------------------------------------------------------
   0.852E-07 -.221E-07 0.594E-07   0.000E+00 0.000E+00 0.000E+00   0.114E-07 -.505E-08 0.398E-08   -.663E-07 0.323E-07 -.357E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72890      5.04170      4.74428         0.002139     -0.000352      0.001987
      5.27110      4.95830      5.25572        -0.002139      0.000352     -0.001987
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246518 eV

  energy  without entropy=       -6.77246518  energy(sigma->0) =       -6.77246518
 d Force =-0.1277204E-06[-0.565E-06, 0.310E-06]  d Energy = 0.1695106E-06-0.297E-06
 d Force =-0.3622154E-06[ 0.236E-02,-0.236E-02]  d Ewald  =-0.3623241E-06 0.109E-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  =        -6.772465  see above
  kinetic energy EKIN   =         0.012743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  147.88 K)
  nose potential ES     =        -0.057507
  nose kinetic   EPS    =         0.046280
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770949 eV

  maximum distance moved by ions :      0.52E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.668 BETA=-0.691
    WAVPRE:  cpu time      0.0831: 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      1.1266: real time      1.1282


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1035
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4542399E-06  (-0.3823979E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.39233E-05    rms(broyden)= 0.38362E-05
  rms(prec ) = 0.64718E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534564
  -Hartree energ DENC   =       -27.44117841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254351
  PAW double counting   =        23.34950295      -23.40089242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147236
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246465 eV

  energy without entropy =       -6.77246465  energy(sigma->0) =       -6.77246465


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




--------------------------------------- Iteration     42(   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      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8916084E-07  (-0.1993534E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534564
  -Hartree energ DENC   =       -27.44119680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254601
  PAW double counting   =        23.34953114      -23.40092073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246474 eV

  energy without entropy =       -6.77246474  energy(sigma->0) =       -6.77246474


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3760     alpha+bet : -0.0552

 val. band max:      -10.3057282167   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641176948   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416105219
 Fermi energy:       -10.2277331091

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1641      0.00000
      3       0.3779      0.00000
      4       0.9551      0.00000
      5       0.9649      0.00000
      6       1.3664      0.00000
      7       1.3737      0.00000
      8       1.3910      0.00000
      9       1.9032      0.00000
     10       2.2838      0.00000
     11       2.2879      0.00000
     12       2.7026      0.00000
     13       2.7154      0.00000
     14       2.7577      0.00000
     15       2.8613      0.00000
     16       2.8765      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.012  -0.013
  0.001   0.002  -0.339  -0.002  -0.002
 -0.006  -0.012  -0.002  -0.330   0.010
 -0.007  -0.013  -0.002   0.010  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.042   0.250   0.272
 -0.410   0.058   0.006  -0.035  -0.038
 -0.042   0.006   0.001  -0.004  -0.004
  0.250  -0.035  -0.004   0.022   0.023
  0.272  -0.038  -0.004   0.023   0.026


------------------------ 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      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       7.58420    -2.48834     5.94948    -1.57902    -1.44853     9.41773
  Hartree     9.60473     8.42347     9.41302    -0.18185    -0.16683     1.08460
  E(xc)      -5.86050    -5.97568    -5.87920    -0.01814    -0.01664     0.10822
  Local     -22.81853   -15.69595   -21.66259     1.11011     1.01838    -6.62094
  n-local    -5.86486    -5.36871    -5.78435     0.07816     0.07170    -0.46614
  augment     0.23968     0.27695     0.24581     0.00587     0.00539    -0.03499
  Kinetic    17.07315    20.79134    17.67658     0.58567     0.53727    -3.49322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03240    -0.02717    -0.03151     0.00079     0.00074    -0.00474
  in kB      -0.05190    -0.04353    -0.05049     0.00127     0.00118    -0.00759
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.036      -0.043      -0.031      -0.001       0.004      -0.025

 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 -.231E+01 0.138E+02   -.187E+02 0.288E+01 -.172E+02   0.370E+01 -.570E+00 0.340E+01   -.414E-06 0.110E-06 -.244E-05
   -.150E+02 0.231E+01 -.138E+02   0.187E+02 -.288E+01 0.172E+02   -.370E+01 0.570E+00 -.340E+01   0.498E-06 -.122E-06 0.245E-05
 -----------------------------------------------------------------------------------------------
   -.867E-07 0.110E-07 -.337E-07   0.000E+00 0.000E+00 0.000E+00   -.989E-08 0.160E-08 -.252E-08   0.840E-07 -.113E-07 0.151E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72542      5.04223      4.74811         0.002159     -0.000354      0.001921
      5.27458      4.95777      5.25189        -0.002159      0.000354     -0.001921
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246474 eV

  energy  without entropy=       -6.77246474  energy(sigma->0) =       -6.77246474
 d Force =-0.3709597E-06[-0.694E-06,-0.475E-07]  d Energy =-0.4394868E-06 0.685E-07
 d Force =-0.5454920E-06[ 0.185E-02,-0.185E-02]  d Ewald  =-0.5455846E-06 0.926E-10
 


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


    POTLOK:  cpu time      0.1361: 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  =        -6.772465  see above
  kinetic energy EKIN   =         0.010038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.49 K)
  nose potential ES     =        -0.051354
  nose kinetic   EPS    =         0.042803
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770977 eV

  maximum distance moved by ions :      0.46E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.699
    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      1.1304: real time      1.1322


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    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      0.1096: real time      0.1096
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3542: real time      0.3543

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7134017E-06  (-0.3151952E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.40900E-05    rms(broyden)= 0.40404E-05
  rms(prec ) = 0.91943E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534640
  -Hartree energ DENC   =       -27.44121089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254806
  PAW double counting   =        23.34902762      -23.40041737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246394 eV

  energy without entropy =       -6.77246394  energy(sigma->0) =       -6.77246394


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7642534E-07  (-0.2041318E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534640
  -Hartree energ DENC   =       -27.44121990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254932
  PAW double counting   =        23.34902903      -23.40041880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246402 eV

  energy without entropy =       -6.77246402  energy(sigma->0) =       -6.77246402


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3779     alpha+bet : -0.0552

 val. band max:      -10.3057182495   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658377351   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1398805144
 Fermi energy:       -10.2277430435

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1658      0.00000
      3       0.3787      0.00000
      4       0.9545      0.00000
      5       0.9624      0.00000
      6       1.3607      0.00000
      7       1.3724      0.00000
      8       1.3899      0.00000
      9       1.9127      0.00000
     10       2.2758      0.00000
     11       2.2824      0.00000
     12       2.7069      0.00000
     13       2.7177      0.00000
     14       2.7521      0.00000
     15       2.8499      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.012  -0.013
  0.001   0.002  -0.339  -0.001  -0.002
 -0.006  -0.012  -0.001  -0.330   0.010
 -0.007  -0.013  -0.002   0.010  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.042   0.247   0.275
 -0.410   0.058   0.006  -0.035  -0.039
 -0.042   0.006   0.001  -0.004  -0.004
  0.247  -0.035  -0.004   0.021   0.023
  0.275  -0.039  -0.004   0.023   0.026


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


    CHARGE:  cpu time      0.1513: real time      0.1513
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0864: real time      0.0864
    FORHAR:  cpu time      0.0116: real time      0.0116
    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       7.81507    -2.48289     5.71316    -1.61432    -1.44455     9.39203
  Hartree     9.63180     8.42411     9.38530    -0.18592    -0.16637     1.08164
  E(xc)      -5.85787    -5.97562    -5.88190    -0.01855    -0.01660     0.10793
  Local     -22.98178   -15.69980   -21.49548     1.13493     1.01558    -6.60287
  n-local    -5.87623    -5.36897    -5.77271     0.07991     0.07150    -0.46486
  augment     0.23883     0.27693     0.24669     0.00600     0.00537    -0.03490
  Kinetic    16.98793    20.78932    17.76380     0.59876     0.53579    -3.48369
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03251    -0.02718    -0.03140     0.00081     0.00073    -0.00472
  in kB      -0.05208    -0.04355    -0.05032     0.00130     0.00116    -0.00757
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.040      -0.043      -0.034      -0.001       0.003      -0.022

 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 -.233E+01 0.136E+02   -.189E+02 0.291E+01 -.169E+02   0.374E+01 -.576E+00 0.335E+01   0.493E-05 -.518E-06 0.114E-05
   -.152E+02 0.233E+01 -.136E+02   0.189E+02 -.291E+01 0.169E+02   -.374E+01 0.576E+00 -.335E+01   -.494E-05 0.498E-06 -.119E-05
 -----------------------------------------------------------------------------------------------
   0.850E-08 -.193E-08 0.396E-07   0.000E+00 0.000E+00 0.000E+00   -.141E-08 0.551E-09 0.832E-08   -.464E-08 -.206E-07 -.463E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72236      5.04270      4.75156         0.002167     -0.000351      0.001845
      5.27764      4.95730      5.24844        -0.002167      0.000351     -0.001845
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246402 eV

  energy  without entropy=       -6.77246402  energy(sigma->0) =       -6.77246402
 d Force =-0.5474063E-06[-0.831E-06,-0.264E-06]  d Energy =-0.7261372E-06 0.179E-06
 d Force =-0.7656046E-06[ 0.146E-02,-0.146E-02]  d Ewald  =-0.7656936E-06 0.890E-10
 


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


    POTLOK:  cpu time      0.1415: 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  =        -6.772464  see above
  kinetic energy EKIN   =         0.007987
  kin. lattice  EKIN_LAT=         0.000000  (temperature   92.68 K)
  nose potential ES     =        -0.045459
  nose kinetic   EPS    =         0.038938
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770999 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.692 BETA=-0.710
    WAVPRE:  cpu time      0.0940: real time      0.0941
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      1.1779: real time      1.1794


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1158: real time      0.1159
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3628: real time      0.3630

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7872381E-06  (-0.2656359E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.32261E-05    rms(broyden)= 0.31952E-05
  rms(prec ) = 0.94794E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534727
  -Hartree energ DENC   =       -27.44122293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254955
  PAW double counting   =        23.34848152      -23.39987124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246315 eV

  energy without entropy =       -6.77246315  energy(sigma->0) =       -6.77246315


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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      0.1270: real time      0.1271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9507301E-07  (-0.3272547E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534727
  -Hartree energ DENC   =       -27.44120606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254703
  PAW double counting   =        23.34845483      -23.39984446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144828
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246325 eV

  energy without entropy =       -6.77246325  energy(sigma->0) =       -6.77246325


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3797     alpha+bet : -0.0552

 val. band max:      -10.3057241413   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671068316   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1386173097
 Fermi energy:       -10.2277623416

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1671      0.00000
      3       0.3793      0.00000
      4       0.9545      0.00000
      5       0.9600      0.00000
      6       1.3561      0.00000
      7       1.3732      0.00000
      8       1.3863      0.00000
      9       1.9203      0.00000
     10       2.2641      0.00000
     11       2.2788      0.00000
     12       2.7096      0.00000
     13       2.7193      0.00000
     14       2.7482      0.00000
     15       2.8444      0.00000
     16       2.8709      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.012  -0.014
  0.001   0.002  -0.339  -0.001  -0.002
 -0.006  -0.012  -0.001  -0.330   0.010
 -0.007  -0.014  -0.002   0.010  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.043   0.243   0.278
 -0.410   0.058   0.006  -0.034  -0.039
 -0.043   0.006   0.001  -0.004  -0.004
  0.243  -0.034  -0.004   0.020   0.023
  0.278  -0.039  -0.004   0.023   0.027


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


    CHARGE:  cpu time      0.1484: real time      0.1484
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0133: real time      0.0133
    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       8.02100    -2.47802     5.50237    -1.64581    -1.44024     9.36418
  Hartree     9.65595     8.42468     9.36058    -0.18955    -0.16587     1.07843
  E(xc)      -5.85551    -5.97557    -5.88431    -0.01891    -0.01655     0.10761
  Local     -23.12740   -15.70324   -21.34643     1.15707     1.01255    -6.58329
  n-local    -5.88637    -5.36922    -5.76233     0.08147     0.07129    -0.46349
  augment     0.23807     0.27692     0.24747     0.00611     0.00535    -0.03479
  Kinetic    16.91191    20.78752    17.84162     0.61044     0.53419    -3.47336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03260    -0.02718    -0.03130     0.00083     0.00072    -0.00471
  in kB      -0.05223    -0.04355    -0.05014     0.00133     0.00115    -0.00755
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.043      -0.043      -0.037      -0.000       0.003      -0.019

 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 -.236E+01 0.134E+02   -.191E+02 0.294E+01 -.167E+02   0.378E+01 -.582E+00 0.331E+01   0.181E-05 0.274E-07 -.120E-05
   -.153E+02 0.236E+01 -.134E+02   0.191E+02 -.294E+01 0.167E+02   -.378E+01 0.582E+00 -.331E+01   -.182E-05 -.421E-07 0.118E-05
 -----------------------------------------------------------------------------------------------
   0.270E-07 0.711E-08 0.158E-07   0.000E+00 0.000E+00 0.000E+00   0.328E-08 0.330E-08 0.437E-09   -.115E-07 -.147E-07 -.144E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71967      5.04311      4.75468         0.002173     -0.000349      0.001778
      5.28033      4.95689      5.24532        -0.002173      0.000349     -0.001778
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246325 eV

  energy  without entropy=       -6.77246325  energy(sigma->0) =       -6.77246325
 d Force =-0.6912596E-06[-0.917E-06,-0.465E-06]  d Energy =-0.7685904E-06 0.773E-07
 d Force =-0.8560139E-06[ 0.117E-02,-0.117E-02]  d Ewald  =-0.8659740E-06 0.996E-08
 


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


    POTLOK:  cpu time      0.1415: real time      0.1416


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


           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  =        -6.772463  see above
  kinetic energy EKIN   =         0.006427
  kin. lattice  EKIN_LAT=         0.000000  (temperature   74.58 K)
  nose potential ES     =        -0.039859
  nose kinetic   EPS    =         0.034880
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771015 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      0.0902: real time      0.0902
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1783: real time      1.1798


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3530: real time      0.3531

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6887720E-05  (-0.5898771E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.96404E-03    rms(broyden)= 0.95674E-03
  rms(prec ) = 0.10732E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534813
  -Hartree energ DENC   =       -27.44120962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254987
  PAW double counting   =        23.34846820      -23.39985782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144145
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245626 eV

  energy without entropy =       -6.77245626  energy(sigma->0) =       -6.77245626


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1112: real time      0.1112
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3391: real time      0.3392

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2361118E-05  (-0.1411744E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.63331E-03    rms(broyden)= 0.63258E-03
  rms(prec ) = 0.71392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7885
  2.7885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534813
  -Hartree energ DENC   =       -27.44113085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253815
  PAW double counting   =        23.34816147      -23.39955041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245863 eV

  energy without entropy =       -6.77245863  energy(sigma->0) =       -6.77245863


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0518
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0317: real time      0.0317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3409: real time      0.3410

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2061114E-05  (-0.1309922E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.50529E-04    rms(broyden)= 0.49902E-04
  rms(prec ) = 0.80079E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8493
  1.0277  2.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534813
  -Hartree energ DENC   =       -27.44124723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255394
  PAW double counting   =        23.34808452      -23.39947439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246069 eV

  energy without entropy =       -6.77246069  energy(sigma->0) =       -6.77246069


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1265: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4395560E-06  (-0.1083336E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534813
  -Hartree energ DENC   =       -27.44122990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255113
  PAW double counting   =        23.34803731      -23.39942706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246113 eV

  energy without entropy =       -6.77246113  energy(sigma->0) =       -6.77246113


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3744     alpha+bet : -0.0552

 val. band max:      -10.3057135847   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1628695638   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1428440209
 Fermi energy:       -10.2277284182

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1629      0.00000
      3       0.3804      0.00000
      4       0.9559      0.00000
      5       0.9617      0.00000
      6       1.3609      0.00000
      7       1.3822      0.00000
      8       1.3901      0.00000
      9       1.9285      0.00000
     10       2.2680      0.00000
     11       2.2838      0.00000
     12       2.7109      0.00000
     13       2.7245      0.00000
     14       2.7504      0.00000
     15       2.8604      0.00000
     16       2.8749      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.012  -0.014
  0.001   0.002  -0.339  -0.001  -0.002
 -0.006  -0.012  -0.001  -0.330   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.043   0.241   0.281
 -0.410   0.058   0.006  -0.034  -0.040
 -0.043   0.006   0.001  -0.004  -0.004
  0.241  -0.034  -0.004   0.020   0.023
  0.281  -0.040  -0.004   0.023   0.027


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


    CHARGE:  cpu time      0.1524: real time      0.1524
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       8.20575    -2.47366     5.31326    -1.67405    -1.43576     9.33520
  Hartree     9.67766     8.42519     9.33836    -0.19280    -0.16536     1.07509
  E(xc)      -5.85340    -5.97552    -5.88648    -0.01924    -0.01650     0.10727
  Local     -23.25809   -15.70633   -21.21265     1.17693     1.00940    -6.56292
  n-local    -5.89547    -5.36943    -5.75302     0.08287     0.07107    -0.46205
  augment     0.23739     0.27690     0.24817     0.00622     0.00532    -0.03468
  Kinetic    16.84358    20.78591    17.91157     0.62094     0.53253    -3.46259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03284    -0.02719    -0.03106     0.00086     0.00071    -0.00467
  in kB      -0.05262    -0.04357    -0.04976     0.00138     0.00114    -0.00749
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.045      -0.043      -0.039       0.000       0.003      -0.017

 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 0.133E+02   -.193E+02 0.296E+01 -.165E+02   0.381E+01 -.586E+00 0.327E+01   0.152E-04 -.279E-05 -.119E-04
   -.155E+02 0.238E+01 -.133E+02   0.193E+02 -.296E+01 0.165E+02   -.381E+01 0.586E+00 -.327E+01   -.151E-04 0.279E-05 0.119E-04
 -----------------------------------------------------------------------------------------------
   -.127E-07 0.856E-08 -.126E-07   0.000E+00 0.000E+00 0.000E+00   -.115E-08 0.286E-08 -.214E-08   0.109E-07 -.902E-08 0.983E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71727      5.04348      4.75752         0.002182     -0.000347      0.001714
      5.28273      4.95652      5.24248        -0.002182      0.000347     -0.001714
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246113 eV

  energy  without entropy=       -6.77246113  energy(sigma->0) =       -6.77246113
 d Force =-0.8049537E-06[-0.101E-05,-0.604E-06]  d Energy =-0.2121005E-05 0.132E-05
 d Force =-0.8560524E-06[ 0.947E-03,-0.949E-03]  d Ewald  =-0.8561053E-06 0.529E-10
 


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


    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  =        -6.772461  see above
  kinetic energy EKIN   =         0.005236
  kin. lattice  EKIN_LAT=         0.000000  (temperature   60.76 K)
  nose potential ES     =        -0.034577
  nose kinetic   EPS    =         0.030777
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771025 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      0.0899: real time      0.0900
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.8517: real time      1.8542


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0698
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0307: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1104: real time      0.1105
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3559: real time      0.3562

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5456940E-05  (-0.4838300E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.86497E-03    rms(broyden)= 0.85833E-03
  rms(prec ) = 0.96438E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534907
  -Hartree energ DENC   =       -27.44120998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254993
  PAW double counting   =        23.34795859      -23.39934817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144109
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245523 eV

  energy without entropy =       -6.77245523  energy(sigma->0) =       -6.77245523


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0268: real time      0.0268
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1122
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3358: real time      0.3360

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1417610E-05  (-0.1262841E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.57353E-03    rms(broyden)= 0.57284E-03
  rms(prec ) = 0.64913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8142
  2.8142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534907
  -Hartree energ DENC   =       -27.44118570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254643
  PAW double counting   =        23.34792681      -23.39931593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146376
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245665 eV

  energy without entropy =       -6.77245665  energy(sigma->0) =       -6.77245665


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1107: real time      0.1107
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3346: real time      0.3347

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1729887E-05  (-0.1001772E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.50771E-04    rms(broyden)= 0.50239E-04
  rms(prec ) = 0.82724E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8503
  1.0334  2.6671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534907
  -Hartree energ DENC   =       -27.44120945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254901
  PAW double counting   =        23.34750774      -23.39889742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144376
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245838 eV

  energy without entropy =       -6.77245838  energy(sigma->0) =       -6.77245838


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6494206E-06  (-0.1083482E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534907
  -Hartree energ DENC   =       -27.44121332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254932
  PAW double counting   =        23.34752818      -23.39891785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245903 eV

  energy without entropy =       -6.77245903  energy(sigma->0) =       -6.77245903


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3057204301   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679978459   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377225842
 Fermi energy:       -10.2277782214

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1680      0.00000
      3       0.3799      0.00000
      4       0.9541      0.00000
      5       0.9610      0.00000
      6       1.3567      0.00000
      7       1.3701      0.00000
      8       1.3876      0.00000
      9       1.9185      0.00000
     10       2.2637      0.00000
     11       2.2779      0.00000
     12       2.7081      0.00000
     13       2.7219      0.00000
     14       2.7487      0.00000
     15       2.8505      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.012  -0.014
  0.001   0.002  -0.339  -0.001  -0.002
 -0.006  -0.012  -0.001  -0.331   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.044   0.238   0.283
 -0.410   0.058   0.006  -0.034  -0.040
 -0.044   0.006   0.001  -0.004  -0.004
  0.238  -0.034  -0.004   0.020   0.023
  0.283  -0.040  -0.004   0.023   0.028


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


    CHARGE:  cpu time      0.1407: 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      0.0867: real time      0.0867
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       8.37254    -2.46973     5.14253    -1.69955    -1.43121     9.30578
  Hartree     9.69722     8.42566     9.31834    -0.19574    -0.16483     1.07170
  E(xc)      -5.85150    -5.97547    -5.88843    -0.01953    -0.01645     0.10694
  Local     -23.37604   -15.70911   -21.09193     1.19486     1.00620    -6.54223
  n-local    -5.90369    -5.36963    -5.74462     0.08413     0.07084    -0.46060
  augment     0.23678     0.27689     0.24879     0.00631     0.00531    -0.03457
  Kinetic    16.78202    20.78446    17.97460     0.63040     0.53084    -3.45167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03291    -0.02718    -0.03097     0.00088     0.00071    -0.00466
  in kB      -0.05273    -0.04355    -0.04962     0.00140     0.00113    -0.00746
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.047      -0.043      -0.041       0.000       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
 -----------------------------------------------------------------------------------------------
   0.156E+02 -.240E+01 0.131E+02   -.194E+02 0.299E+01 -.163E+02   0.384E+01 -.591E+00 0.324E+01   0.551E-05 -.166E-05 -.104E-04
   -.156E+02 0.240E+01 -.131E+02   0.194E+02 -.299E+01 0.163E+02   -.384E+01 0.591E+00 -.324E+01   -.552E-05 0.166E-05 0.104E-04
 -----------------------------------------------------------------------------------------------
   0.566E-08 0.422E-08 0.196E-08   0.000E+00 0.000E+00 0.000E+00   0.107E-08 0.215E-08 -.377E-10   -.522E-08 -.513E-08 -.148E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71512      5.04381      4.76010         0.002184     -0.000343      0.001683
      5.28488      4.95619      5.23990        -0.002184      0.000343     -0.001683
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245903 eV

  energy  without entropy=       -6.77245903  energy(sigma->0) =       -6.77245903
 d Force =-0.8162898E-06[-0.900E-06,-0.732E-06]  d Energy =-0.2099579E-05 0.128E-05
 d Force =-0.9429519E-06[ 0.777E-03,-0.778E-03]  d Ewald  =-0.9430046E-06 0.527E-10
 


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


    POTLOK:  cpu time      0.1405: 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  =        -6.772459  see above
  kinetic energy EKIN   =         0.004322
  kin. lattice  EKIN_LAT=         0.000000  (temperature   50.16 K)
  nose potential ES     =        -0.029635
  nose kinetic   EPS    =         0.026739
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771033 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      0.0930: real time      0.0930
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0120: real time      0.0120
     LOOP+:  cpu time      1.8406: real time      1.8429


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0698
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3540: real time      0.3541

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3507481E-05  (-0.4022770E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.79097E-03    rms(broyden)= 0.78489E-03
  rms(prec ) = 0.88209E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534996
  -Hartree energ DENC   =       -27.44122365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255203
  PAW double counting   =        23.34753511      -23.39892478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142997
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245487 eV

  energy without entropy =       -6.77245487  energy(sigma->0) =       -6.77245487


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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      0.1086: real time      0.1087
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3328

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1062636E-05  (-0.9823150E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.52139E-03    rms(broyden)= 0.52078E-03
  rms(prec ) = 0.59002E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7950
  2.7950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534996
  -Hartree energ DENC   =       -27.44120367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254843
  PAW double counting   =        23.34753786      -23.39892713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245593 eV

  energy without entropy =       -6.77245593  energy(sigma->0) =       -6.77245593


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    SETDIJ:  cpu time      0.0487: real time      0.0488
     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      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3339

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1761645E-05  (-0.8053742E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.43757E-04    rms(broyden)= 0.43263E-04
  rms(prec ) = 0.76500E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8489
  1.0312  2.6667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534996
  -Hartree energ DENC   =       -27.44120766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254893
  PAW double counting   =        23.34711166      -23.39850129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245769 eV

  energy without entropy =       -6.77245769  energy(sigma->0) =       -6.77245769


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5932617E-06  (-0.7918075E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534996
  -Hartree energ DENC   =       -27.44121287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254939
  PAW double counting   =        23.34712351      -23.39851315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144156
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245829 eV

  energy without entropy =       -6.77245829  energy(sigma->0) =       -6.77245829


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3811     alpha+bet : -0.0552

 val. band max:      -10.3057207777   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691441617   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1365766160
 Fermi energy:       -10.2277842328

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1691      0.00000
      3       0.3797      0.00000
      4       0.9536      0.00000
      5       0.9606      0.00000
      6       1.3558      0.00000
      7       1.3675      0.00000
      8       1.3870      0.00000
      9       1.9169      0.00000
     10       2.2621      0.00000
     11       2.2767      0.00000
     12       2.7076      0.00000
     13       2.7210      0.00000
     14       2.7479      0.00000
     15       2.8480      0.00000
     16       2.8667      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.339  -0.001  -0.002
 -0.006  -0.011  -0.001  -0.331   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.044   0.236   0.285
 -0.410   0.058   0.006  -0.033  -0.040
 -0.044   0.006   0.001  -0.004  -0.004
  0.236  -0.033  -0.004   0.019   0.023
  0.285  -0.040  -0.004   0.023   0.028


------------------------ 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      0.0132: 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      0.0984: 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       8.52413    -2.46615     4.98736    -1.72272    -1.42666     9.27631
  Hartree     9.71500     8.42608     9.30015    -0.19841    -0.16431     1.06831
  E(xc)      -5.84976    -5.97543    -5.89020    -0.01980    -0.01639     0.10660
  Local     -23.48323   -15.71164   -20.98222     1.21115     1.00300    -6.52152
  n-local    -5.91115    -5.36980    -5.73698     0.08527     0.07062    -0.45914
  augment     0.23622     0.27688     0.24936     0.00639     0.00529    -0.03446
  Kinetic    16.72607    20.78314    18.03186     0.63899     0.52915    -3.44075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03297    -0.02718    -0.03092     0.00088     0.00070    -0.00464
  in kB      -0.05283    -0.04355    -0.04954     0.00141     0.00113    -0.00744
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.048      -0.043      -0.042       0.001       0.002      -0.014

 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 0.130E+02   -.195E+02 0.301E+01 -.162E+02   0.387E+01 -.595E+00 0.320E+01   0.358E-05 -.139E-05 -.878E-05
   -.157E+02 0.241E+01 -.130E+02   0.195E+02 -.301E+01 0.162E+02   -.387E+01 0.595E+00 -.320E+01   -.357E-05 0.139E-05 0.879E-05
 -----------------------------------------------------------------------------------------------
   -.116E-07 0.380E-08 -.106E-07   0.000E+00 0.000E+00 0.000E+00   -.111E-08 0.125E-08 -.141E-08   0.857E-08 -.359E-08 0.845E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71318      5.04411      4.76248         0.002182     -0.000337      0.001655
      5.28682      4.95589      5.23752        -0.002182      0.000337     -0.001655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245829 eV

  energy  without entropy=       -6.77245829  energy(sigma->0) =       -6.77245829
 d Force =-0.7348601E-06[-0.796E-06,-0.674E-06]  d Energy =-0.7393580E-06 0.450E-08
 d Force =-0.8859264E-06[ 0.645E-03,-0.647E-03]  d Ewald  =-0.8859657E-06 0.393E-10
 


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


    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  =        -6.772458  see above
  kinetic energy EKIN   =         0.003617
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.97 K)
  nose potential ES     =        -0.025046
  nose kinetic   EPS    =         0.022848
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771039 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      0.0834: 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      1.8130: real time      1.8148


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1041: real time      0.1042
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3440

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2673131E-05  (-0.3391224E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.72677E-03    rms(broyden)= 0.72118E-03
  rms(prec ) = 0.81020E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535091
  -Hartree energ DENC   =       -27.44122240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255154
  PAW double counting   =        23.34711209      -23.39850177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143183
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245502 eV

  energy without entropy =       -6.77245502  energy(sigma->0) =       -6.77245502


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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
    --------------------------------------------
      LOOP:  cpu time      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8188151E-06  (-0.8206059E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535091
  -Hartree energ DENC   =       -27.44119915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254763
  PAW double counting   =        23.34706670      -23.39845600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245584 eV

  energy without entropy =       -6.77245584  energy(sigma->0) =       -6.77245584


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3810     alpha+bet : -0.0552

 val. band max:      -10.3057261768   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689520013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1367741755
 Fermi energy:       -10.2277859033

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1690      0.00000
      3       0.3796      0.00000
      4       0.9537      0.00000
      5       0.9608      0.00000
      6       1.3571      0.00000
      7       1.3664      0.00000
      8       1.3872      0.00000
      9       1.9171      0.00000
     10       2.2624      0.00000
     11       2.2772      0.00000
     12       2.7076      0.00000
     13       2.7208      0.00000
     14       2.7480      0.00000
     15       2.8470      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.006  -0.011  -0.001  -0.331   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.044   0.233   0.287
 -0.410   0.058   0.006  -0.033  -0.040
 -0.044   0.006   0.001  -0.004  -0.004
  0.233  -0.033  -0.004   0.019   0.023
  0.287  -0.040  -0.004   0.023   0.028


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


    CHARGE:  cpu time      0.1358: real time      0.1359
    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      0.0971: 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       8.66288    -2.46287     4.84535    -1.74393    -1.42214     9.24706
  Hartree     9.73144     8.42646     9.28332    -0.20088    -0.16378     1.06491
  E(xc)      -5.84790    -5.97538    -5.89210    -0.02008    -0.01633     0.10620
  Local     -23.58162   -15.71396   -20.88151     1.22610     0.99982    -6.50089
  n-local    -5.91803    -5.36996    -5.72994     0.08633     0.07039    -0.45768
  augment     0.23572     0.27687     0.24987     0.00647     0.00527    -0.03435
  Kinetic    16.67423    20.78194    18.08490     0.64696     0.52746    -3.42977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03355    -0.02717    -0.03037     0.00097     0.00069    -0.00453
  in kB      -0.05375    -0.04353    -0.04866     0.00156     0.00110    -0.00726
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.050      -0.043      -0.042       0.001       0.002      -0.012

 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+02 -.243E+01 0.129E+02   -.197E+02 0.302E+01 -.160E+02   0.389E+01 -.599E+00 0.317E+01   0.778E-04 -.131E-04 -.104E-03
   -.158E+02 0.243E+01 -.129E+02   0.197E+02 -.302E+01 0.160E+02   -.389E+01 0.599E+00 -.317E+01   -.778E-04 0.131E-04 0.104E-03
 -----------------------------------------------------------------------------------------------
   0.378E-07 -.652E-08 0.394E-07   0.000E+00 0.000E+00 0.000E+00   0.584E-08 -.106E-08 0.680E-08   -.306E-07 0.607E-08 -.347E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71142      5.04438      4.76467         0.002785     -0.000426      0.000855
      5.28858      4.95562      5.23533        -0.002785      0.000426     -0.000855
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245584 eV

  energy  without entropy=       -6.77245584  energy(sigma->0) =       -6.77245584
 d Force =-0.3449182E-05[-0.629E-05,-0.608E-06]  d Energy =-0.2447577E-05-0.100E-05
 d Force =-0.9579861E-06[ 0.544E-03,-0.546E-03]  d Ewald  =-0.9580192E-06 0.331E-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  =        -6.772456  see above
  kinetic energy EKIN   =         0.003067
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.60 K)
  nose potential ES     =        -0.020823
  nose kinetic   EPS    =         0.019167
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771045 eV

  maximum distance moved by ions :      0.26E-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      1.1314: real time      1.1329


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1781808E-05  (-0.2915577E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.65408E-03    rms(broyden)= 0.64805E-03
  rms(prec ) = 0.74492E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535186
  -Hartree energ DENC   =       -27.44121637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255144
  PAW double counting   =        23.34673817      -23.39812783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245324 eV

  energy without entropy =       -6.77245324  energy(sigma->0) =       -6.77245324


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1034366E-05  (-0.7003566E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.43229E-03    rms(broyden)= 0.43170E-03
  rms(prec ) = 0.50244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8095
  2.8095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535186
  -Hartree energ DENC   =       -27.44116119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254372
  PAW double counting   =        23.34645116      -23.39784051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148575
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245427 eV

  energy without entropy =       -6.77245427  energy(sigma->0) =       -6.77245427


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1303039E-05  (-0.6403747E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.41353E-04    rms(broyden)= 0.40942E-04
  rms(prec ) = 0.78905E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  1.0217  2.6875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535186
  -Hartree energ DENC   =       -27.44124014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255426
  PAW double counting   =        23.34644230      -23.39783210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141819
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245558 eV

  energy without entropy =       -6.77245558  energy(sigma->0) =       -6.77245558


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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) :-0.7226128E-06  (-0.8781100E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535186
  -Hartree energ DENC   =       -27.44123146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255265
  PAW double counting   =        23.34642007      -23.39780980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245630 eV

  energy without entropy =       -6.77245630  energy(sigma->0) =       -6.77245630


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3824     alpha+bet : -0.0552

 val. band max:      -10.3057130215   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704359251   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1352770964
 Fermi energy:       -10.2277849927

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1704      0.00000
      3       0.3798      0.00000
      4       0.9531      0.00000
      5       0.9598      0.00000
      6       1.3529      0.00000
      7       1.3668      0.00000
      8       1.3861      0.00000
      9       1.9166      0.00000
     10       2.2595      0.00000
     11       2.2752      0.00000
     12       2.7076      0.00000
     13       2.7206      0.00000
     14       2.7466      0.00000
     15       2.8459      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.006  -0.011  -0.001  -0.331   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.044   0.231   0.288
 -0.410   0.058   0.006  -0.033  -0.041
 -0.044   0.006   0.001  -0.004  -0.004
  0.231  -0.033  -0.004   0.018   0.023
  0.288  -0.041  -0.004   0.023   0.029


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0115: real time      0.0115
    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       8.79066    -2.45986     4.71455    -1.76347    -1.41768     9.21816
  Hartree     9.74625     8.42681     9.26815    -0.20310    -0.16327     1.06161
  E(xc)      -5.84672    -5.97536    -5.89332    -0.02026    -0.01629     0.10593
  Local     -23.67169   -15.71609   -20.78930     1.23979     0.99669    -6.48063
  n-local    -5.92428    -5.37011    -5.72354     0.08729     0.07017    -0.45626
  augment     0.23525     0.27686     0.25035     0.00654     0.00526    -0.03424
  Kinetic    16.62768    20.78081    18.13256     0.65410     0.52582    -3.41917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03310    -0.02719    -0.03081     0.00090     0.00070    -0.00461
  in kB      -0.05303    -0.04357    -0.04936     0.00144     0.00112    -0.00738
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.050      -0.043      -0.044       0.001       0.002      -0.012

 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 -.244E+01 0.128E+02   -.198E+02 0.304E+01 -.159E+02   0.391E+01 -.602E+00 0.315E+01   0.352E-05 -.155E-05 -.166E-05
   -.159E+02 0.244E+01 -.128E+02   0.198E+02 -.304E+01 0.159E+02   -.391E+01 0.602E+00 -.315E+01   -.352E-05 0.155E-05 0.167E-05
 -----------------------------------------------------------------------------------------------
   -.135E-08 0.358E-09 -.112E-08   0.000E+00 0.000E+00 0.000E+00   -.198E-09 0.485E-10 -.127E-09   0.110E-08 -.341E-09 0.715E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70981      5.04463      4.76671         0.002172     -0.000328      0.001629
      5.29019      4.95537      5.23329        -0.002172      0.000328     -0.001629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245630 eV

  energy  without entropy=       -6.77245630  energy(sigma->0) =       -6.77245630
 d Force =-0.3117203E-05[-0.526E-06,-0.571E-05]  d Energy = 0.4593935E-06-0.358E-05
 d Force =-0.9453408E-06[ 0.464E-03,-0.466E-03]  d Ewald  =-0.9453677E-06 0.269E-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  =        -6.772456  see above
  kinetic energy EKIN   =         0.002639
  kin. lattice  EKIN_LAT=         0.000000  (temperature   30.63 K)
  nose potential ES     =        -0.016975
  nose kinetic   EPS    =         0.015740
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771052 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      0.0834: 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      1.7866: real time      1.7883


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0675
    SETDIJ:  cpu time      0.0487: real time      0.0490
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8359629E-06  (-0.2512221E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.62431E-03    rms(broyden)= 0.61954E-03
  rms(prec ) = 0.69568E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535273
  -Hartree energ DENC   =       -27.44121174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254975
  PAW double counting   =        23.34636094      -23.39775053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144232
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245474 eV

  energy without entropy =       -6.77245474  energy(sigma->0) =       -6.77245474


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6883474E-06  (-0.6349694E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535273
  -Hartree energ DENC   =       -27.44120399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254847
  PAW double counting   =        23.34630854      -23.39769793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245543 eV

  energy without entropy =       -6.77245543  energy(sigma->0) =       -6.77245543


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3819     alpha+bet : -0.0552

 val. band max:      -10.3057248347   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1698425176   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1358823172
 Fermi energy:       -10.2277894496

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1698      0.00000
      3       0.3795      0.00000
      4       0.9533      0.00000
      5       0.9601      0.00000
      6       1.3558      0.00000
      7       1.3653      0.00000
      8       1.3866      0.00000
      9       1.9168      0.00000
     10       2.2605      0.00000
     11       2.2762      0.00000
     12       2.7074      0.00000
     13       2.7204      0.00000
     14       2.7470      0.00000
     15       2.8455      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.006  -0.011  -0.001  -0.331   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.045   0.229   0.290
 -0.410   0.058   0.006  -0.032  -0.041
 -0.045   0.006   0.001  -0.004  -0.004
  0.229  -0.032  -0.004   0.018   0.023
  0.290  -0.041  -0.004   0.023   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      0.0839: real time      0.0839
    FORHAR:  cpu time      0.0114: real time      0.0114
    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       8.90933    -2.45706     4.59307    -1.78161    -1.41327     9.18962
  Hartree     9.76031     8.42714     9.25377    -0.20521    -0.16276     1.05829
  E(xc)      -5.84512    -5.97532    -5.89495    -0.02051    -0.01623     0.10554
  Local     -23.75584   -15.71808   -20.70317     1.25258     0.99359    -6.46052
  n-local    -5.93016    -5.37025    -5.71752     0.08820     0.06995    -0.45484
  augment     0.23482     0.27685     0.25078     0.00661     0.00524    -0.03413
  Kinetic    16.58338    20.77978    18.17791     0.66091     0.52417    -3.40847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03354    -0.02718    -0.03036     0.00097     0.00068    -0.00450
  in kB      -0.05374    -0.04355    -0.04865     0.00156     0.00109    -0.00721
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.051      -0.043      -0.044       0.001       0.002      -0.011

 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 0.126E+02   -.199E+02 0.306E+01 -.158E+02   0.393E+01 -.605E+00 0.312E+01   0.622E-04 -.106E-04 -.888E-04
   -.159E+02 0.245E+01 -.126E+02   0.199E+02 -.306E+01 0.158E+02   -.393E+01 0.605E+00 -.312E+01   -.622E-04 0.106E-04 0.888E-04
 -----------------------------------------------------------------------------------------------
   0.707E-08 0.131E-08 0.562E-08   0.000E+00 0.000E+00 0.000E+00   0.111E-08 0.405E-09 0.960E-09   -.677E-08 -.618E-09 -.606E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70832      5.04486      4.76862         0.002705     -0.000408      0.000938
      5.29168      4.95514      5.23138        -0.002705      0.000408     -0.000938
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245543 eV

  energy  without entropy=       -6.77245543  energy(sigma->0) =       -6.77245543
 d Force =-0.2533398E-05[-0.467E-05,-0.400E-06]  d Energy =-0.8702284E-06-0.166E-05
 d Force =-0.8701623E-06[ 0.403E-03,-0.405E-03]  d Ewald  =-0.8701840E-06 0.217E-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  =        -6.772455  see above
  kinetic energy EKIN   =         0.002305
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.75 K)
  nose potential ES     =        -0.013509
  nose kinetic   EPS    =         0.012603
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771056 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      0.0832: real time      0.0832
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.1382: real time      1.1401


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0278
       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      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1069271E-05  (-0.2225291E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.57015E-03    rms(broyden)= 0.56486E-03
  rms(prec ) = 0.64941E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535366
  -Hartree energ DENC   =       -27.44122233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255168
  PAW double counting   =        23.34607576      -23.39746544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245367 eV

  energy without entropy =       -6.77245367  energy(sigma->0) =       -6.77245367


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7745340E-06  (-0.5204875E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535366
  -Hartree energ DENC   =       -27.44119127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254756
  PAW double counting   =        23.34585000      -23.39723951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245445 eV

  energy without entropy =       -6.77245445  energy(sigma->0) =       -6.77245445


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3816     alpha+bet : -0.0552

 val. band max:      -10.3057306602   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696346454   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1360960149
 Fermi energy:       -10.2277963064

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1696      0.00000
      3       0.3800      0.00000
      4       0.9535      0.00000
      5       0.9600      0.00000
      6       1.3547      0.00000
      7       1.3671      0.00000
      8       1.3866      0.00000
      9       1.9177      0.00000
     10       2.2604      0.00000
     11       2.2762      0.00000
     12       2.7083      0.00000
     13       2.7209      0.00000
     14       2.7470      0.00000
     15       2.8464      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
 -2.342  -4.036   0.001  -0.006  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.006  -0.011  -0.001  -0.331   0.010
 -0.007  -0.014  -0.002   0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.045   0.228   0.291
 -0.410   0.058   0.006  -0.032  -0.041
 -0.045   0.006   0.001  -0.004  -0.004
  0.228  -0.032  -0.004   0.018   0.023
  0.291  -0.041  -0.004   0.023   0.029


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    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      0.0876
    FORHAR:  cpu time      0.0122: real time      0.0122
    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       9.02027    -2.45444     4.47952    -1.79857    -1.40893     9.16146
  Hartree     9.77334     8.42746     9.24044    -0.20716    -0.16226     1.05504
  E(xc)      -5.84387    -5.97529    -5.89623    -0.02070    -0.01618     0.10522
  Local     -23.83431   -15.71994   -20.62286     1.26450     0.99053    -6.44072
  n-local    -5.93562    -5.37038    -5.71194     0.08903     0.06974    -0.45345
  augment     0.23442     0.27684     0.25120     0.00667     0.00523    -0.03403
  Kinetic    16.54240    20.77881    18.21989     0.66720     0.52255    -3.39800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03363    -0.02719    -0.03023     0.00098     0.00067    -0.00447
  in kB      -0.05388    -0.04357    -0.04844     0.00157     0.00108    -0.00716
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.051      -0.044      -0.044       0.001       0.002      -0.010

 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
 -----------------------------------------------------------------------------------------------
   0.160E+02 -.246E+01 0.125E+02   -.200E+02 0.307E+01 -.156E+02   0.395E+01 -.608E+00 0.310E+01   0.622E-04 -.110E-04 -.101E-03
   -.160E+02 0.246E+01 -.125E+02   0.200E+02 -.307E+01 0.156E+02   -.395E+01 0.608E+00 -.310E+01   -.622E-04 0.110E-04 0.101E-03
 -----------------------------------------------------------------------------------------------
   0.602E-08 0.365E-08 0.510E-08   0.000E+00 0.000E+00 0.000E+00   0.117E-08 0.899E-09 0.986E-09   -.679E-08 -.198E-08 -.546E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70693      5.04507      4.77042         0.002666     -0.000406      0.000991
      5.29307      4.95493      5.22958        -0.002666      0.000406     -0.000991
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245445 eV

  energy  without entropy=       -6.77245445  energy(sigma->0) =       -6.77245445
 d Force =-0.4148018E-05[-0.400E-05,-0.430E-05]  d Energy =-0.9830840E-06-0.316E-05
 d Force =-0.9319409E-06[ 0.354E-03,-0.356E-03]  d Ewald  =-0.9319644E-06 0.235E-10
 


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


    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  =        -6.772454  see above
  kinetic energy EKIN   =         0.002042
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.69 K)
  nose potential ES     =        -0.010430
  nose kinetic   EPS    =         0.009781
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771061 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      0.0834: 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      1.1412: real time      1.1428


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3462

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1019527E-05  (-0.1985895E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.53802E-03    rms(broyden)= 0.53303E-03
  rms(prec ) = 0.61505E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535458
  -Hartree energ DENC   =       -27.44123343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255370
  PAW double counting   =        23.34580104      -23.39719077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142420
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245265 eV

  energy without entropy =       -6.77245265  energy(sigma->0) =       -6.77245265


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1268: real time      0.1269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8299582E-06  (-0.4876464E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535458
  -Hartree energ DENC   =       -27.44118578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254691
  PAW double counting   =        23.34556718      -23.39695667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245348 eV

  energy without entropy =       -6.77245348  energy(sigma->0) =       -6.77245348


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3823     alpha+bet : -0.0552

 val. band max:      -10.3057330653   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703922193   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1353408460
 Fermi energy:       -10.2278043655

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1704      0.00000
      3       0.3802      0.00000
      4       0.9532      0.00000
      5       0.9595      0.00000
      6       1.3525      0.00000
      7       1.3672      0.00000
      8       1.3860      0.00000
      9       1.9178      0.00000
     10       2.2589      0.00000
     11       2.2752      0.00000
     12       2.7084      0.00000
     13       2.7207      0.00000
     14       2.7464      0.00000
     15       2.8454      0.00000
     16       2.8653      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.331   0.009
 -0.007  -0.014  -0.002   0.009  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.045   0.226   0.292
 -0.410   0.058   0.006  -0.032  -0.041
 -0.045   0.006   0.001  -0.004  -0.005
  0.226  -0.032  -0.004   0.018   0.023
  0.292  -0.041  -0.005   0.023   0.029


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0878: real time      0.0878
    FORHAR:  cpu time      0.0124: real time      0.0124
    MIXING:  cpu time      0.0975: 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       9.12477    -2.45197     4.37256    -1.81454    -1.40463     9.13360
  Hartree     9.78558     8.42775     9.22790    -0.20900    -0.16177     1.05183
  E(xc)      -5.84269    -5.97526    -5.89744    -0.02088    -0.01613     0.10490
  Local     -23.90819   -15.72168   -20.54724     1.27573     0.98751    -6.42113
  n-local    -5.94077    -5.37050    -5.70667     0.08982     0.06953    -0.45207
  augment     0.23404     0.27683     0.25158     0.00673     0.00521    -0.03393
  Kinetic    16.50385    20.77790    18.25935     0.67313     0.52096    -3.38766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03366    -0.02719    -0.03021     0.00099     0.00067    -0.00444
  in kB      -0.05393    -0.04357    -0.04840     0.00159     0.00107    -0.00712
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.052      -0.044      -0.045       0.001       0.002      -0.010

 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
 -----------------------------------------------------------------------------------------------
   0.161E+02 -.247E+01 0.125E+02   -.201E+02 0.308E+01 -.155E+02   0.397E+01 -.611E+00 0.307E+01   0.563E-04 -.998E-05 -.946E-04
   -.161E+02 0.247E+01 -.125E+02   0.201E+02 -.308E+01 0.155E+02   -.397E+01 0.611E+00 -.307E+01   -.563E-04 0.997E-05 0.946E-04
 -----------------------------------------------------------------------------------------------
   0.717E-09 0.465E-08 -.392E-09   0.000E+00 0.000E+00 0.000E+00   0.184E-09 0.103E-08 0.141E-09   -.126E-08 -.289E-08 -.651E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70563      5.04527      4.77213         0.002647     -0.000402      0.001016
      5.29437      4.95473      5.22787        -0.002647      0.000402     -0.001016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245348 eV

  energy  without entropy=       -6.77245348  energy(sigma->0) =       -6.77245348
 d Force =-0.3638959E-05[-0.357E-05,-0.371E-05]  d Energy =-0.9641027E-06-0.267E-05
 d Force =-0.9184688E-06[ 0.316E-03,-0.318E-03]  d Ewald  =-0.9184855E-06 0.167E-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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001836
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.31 K)
  nose potential ES     =        -0.007742
  nose kinetic   EPS    =         0.007294
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771065 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      0.0835: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1429: real time      1.1444


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0684
    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
    CHARGE:  cpu time      0.1039: real time      0.1040
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4422836E-06  (-0.1800373E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.51054E-03    rms(broyden)= 0.50578E-03
  rms(prec ) = 0.58446E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535542
  -Hartree energ DENC   =       -27.44123376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255398
  PAW double counting   =        23.34553944      -23.39692915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142456
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245221 eV

  energy without entropy =       -6.77245221  energy(sigma->0) =       -6.77245221


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.1268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8444970E-06  (-0.4452030E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535542
  -Hartree energ DENC   =       -27.44116220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254347
  PAW double counting   =        23.34528062      -23.39666994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245305 eV

  energy without entropy =       -6.77245305  energy(sigma->0) =       -6.77245305


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3830     alpha+bet : -0.0552

 val. band max:      -10.3057434291   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711151516   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1346282776
 Fermi energy:       -10.2278191870

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1711      0.00000
      3       0.3801      0.00000
      4       0.9529      0.00000
      5       0.9591      0.00000
      6       1.3512      0.00000
      7       1.3666      0.00000
      8       1.3855      0.00000
      9       1.9176      0.00000
     10       2.2576      0.00000
     11       2.2743      0.00000
     12       2.7082      0.00000
     13       2.7204      0.00000
     14       2.7457      0.00000
     15       2.8443      0.00000
     16       2.8646      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.014  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.045   0.224   0.293
 -0.410   0.058   0.006  -0.032  -0.041
 -0.045   0.006   0.001  -0.003  -0.005
  0.224  -0.032  -0.003   0.017   0.023
  0.293  -0.041  -0.005   0.023   0.030


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


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0860: real time      0.0860
    FORHAR:  cpu time      0.0119: real time      0.0119
    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       9.22395    -2.44963     4.27103    -1.82971    -1.40037     9.10596
  Hartree     9.79721     8.42802     9.21601    -0.21075    -0.16128     1.04865
  E(xc)      -5.84156    -5.97523    -5.89858    -0.02105    -0.01608     0.10458
  Local     -23.97832   -15.72334   -20.47547     1.28639     0.98451    -6.40170
  n-local    -5.94566    -5.37062    -5.70167     0.09058     0.06931    -0.45070
  augment     0.23368     0.27682     0.25195     0.00679     0.00519    -0.03382
  Kinetic    16.46727    20.77705    18.29680     0.67875     0.51938    -3.37741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03368    -0.02718    -0.03019     0.00100     0.00067    -0.00444
  in kB      -0.05395    -0.04354    -0.04836     0.00159     0.00107    -0.00711
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.052      -0.043      -0.045       0.001       0.001      -0.010

 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 -.249E+01 0.124E+02   -.201E+02 0.310E+01 -.154E+02   0.399E+01 -.613E+00 0.305E+01   0.463E-04 -.868E-05 -.932E-04
   -.162E+02 0.249E+01 -.124E+02   0.201E+02 -.310E+01 0.154E+02   -.399E+01 0.613E+00 -.305E+01   -.463E-04 0.868E-05 0.932E-04
 -----------------------------------------------------------------------------------------------
   0.310E-08 0.504E-08 0.164E-08   0.000E+00 0.000E+00 0.000E+00   0.224E-09 0.118E-08 0.145E-09   -.244E-08 -.373E-08 -.135E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70440      5.04546      4.77377         0.002624     -0.000399      0.001043
      5.29560      4.95454      5.22623        -0.002624      0.000399     -0.001043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245305 eV

  energy  without entropy=       -6.77245305  energy(sigma->0) =       -6.77245305
 d Force =-0.3263531E-05[-0.319E-05,-0.334E-05]  d Energy =-0.4277448E-06-0.284E-05
 d Force =-0.8447822E-06[ 0.286E-03,-0.288E-03]  d Ewald  =-0.8447981E-06 0.159E-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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001677
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.46 K)
  nose potential ES     =        -0.005450
  nose kinetic   EPS    =         0.005157
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771069 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      0.0833: 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      1.1398: real time      1.1415


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0693
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8639533E-07  (-0.1657073E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.48963E-03    rms(broyden)= 0.48508E-03
  rms(prec ) = 0.56059E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535634
  -Hartree energ DENC   =       -27.44123860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255477
  PAW double counting   =        23.34530738      -23.39669714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142130
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245212 eV

  energy without entropy =       -6.77245212  energy(sigma->0) =       -6.77245212


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1256: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8409340E-06  (-0.4185491E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535634
  -Hartree energ DENC   =       -27.44116742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254434
  PAW double counting   =        23.34505528      -23.39644469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148325
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245296 eV

  energy without entropy =       -6.77245296  energy(sigma->0) =       -6.77245296


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3835     alpha+bet : -0.0552

 val. band max:      -10.3057416239   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715122035   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1342294204
 Fermi energy:       -10.2278197723

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1715      0.00000
      3       0.3801      0.00000
      4       0.9527      0.00000
      5       0.9588      0.00000
      6       1.3507      0.00000
      7       1.3660      0.00000
      8       1.3852      0.00000
      9       1.9174      0.00000
     10       2.2568      0.00000
     11       2.2738      0.00000
     12       2.7082      0.00000
     13       2.7201      0.00000
     14       2.7453      0.00000
     15       2.8436      0.00000
     16       2.8641      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.014  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.045   0.223   0.295
 -0.410   0.058   0.006  -0.031  -0.042
 -0.045   0.006   0.001  -0.003  -0.005
  0.223  -0.031  -0.003   0.017   0.023
  0.295  -0.042  -0.005   0.023   0.030


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0137
    STRESS:  cpu time      0.0867: real time      0.0867
    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       9.31882    -2.44739     4.17392    -1.84421    -1.39612     9.07841
  Hartree     9.80833     8.42828     9.20462    -0.21242    -0.16079     1.04548
  E(xc)      -5.84048    -5.97521    -5.89968    -0.02122    -0.01603     0.10427
  Local     -24.04539   -15.72492   -20.40681     1.29659     0.98153    -6.38233
  n-local    -5.95032    -5.37073    -5.69689     0.09129     0.06910    -0.44934
  augment     0.23333     0.27682     0.25231     0.00684     0.00518    -0.03372
  Kinetic    16.43227    20.77621    18.33261     0.68412     0.51780    -3.36719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03369    -0.02719    -0.03018     0.00100     0.00067    -0.00442
  in kB      -0.05398    -0.04357    -0.04836     0.00160     0.00107    -0.00708
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.052      -0.044      -0.045       0.001       0.001      -0.010

 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 -.249E+01 0.123E+02   -.202E+02 0.311E+01 -.153E+02   0.400E+01 -.616E+00 0.303E+01   0.457E-04 -.846E-05 -.876E-04
   -.162E+02 0.249E+01 -.123E+02   0.202E+02 -.311E+01 0.153E+02   -.400E+01 0.616E+00 -.303E+01   -.457E-04 0.846E-05 0.876E-04
 -----------------------------------------------------------------------------------------------
   0.461E-09 0.202E-08 -.642E-10   0.000E+00 0.000E+00 0.000E+00   -.545E-10 0.409E-09 -.864E-10   -.331E-09 -.768E-09 -.219E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70323      5.04564      4.77534         0.002610     -0.000398      0.001061
      5.29677      4.95436      5.22466        -0.002610      0.000398     -0.001061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245296 eV

  energy  without entropy=       -6.77245296  energy(sigma->0) =       -6.77245296
 d Force =-0.2958936E-05[-0.291E-05,-0.300E-05]  d Energy =-0.8995838E-07-0.287E-05
 d Force =-0.9139803E-06[ 0.263E-03,-0.265E-03]  d Ewald  =-0.9139945E-06 0.142E-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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001555
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.05 K)
  nose potential ES     =        -0.003555
  nose kinetic   EPS    =         0.003380
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771073 eV

  maximum distance moved by ions :      0.19E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0095
     LOOP+:  cpu time      1.1410: real time      1.1428


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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
    CHARGE:  cpu time      0.1062: real time      0.1062
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3465: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1168752E-06  (-0.1549256E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.47363E-03    rms(broyden)= 0.46918E-03
  rms(prec ) = 0.54231E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535725
  -Hartree energ DENC   =       -27.44123027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255345
  PAW double counting   =        23.34505898      -23.39644868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142940
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245224 eV

  energy without entropy =       -6.77245224  energy(sigma->0) =       -6.77245224


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7993921E-06  (-0.3733683E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535725
  -Hartree energ DENC   =       -27.44119330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254795
  PAW double counting   =        23.34482706      -23.39621669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146173
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245304 eV

  energy without entropy =       -6.77245304  energy(sigma->0) =       -6.77245304


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3836     alpha+bet : -0.0552

 val. band max:      -10.3057308628   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716393112   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1340915517
 Fermi energy:       -10.2278095982

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1716      0.00000
      3       0.3801      0.00000
      4       0.9526      0.00000
      5       0.9586      0.00000
      6       1.3506      0.00000
      7       1.3657      0.00000
      8       1.3851      0.00000
      9       1.9175      0.00000
     10       2.2564      0.00000
     11       2.2737      0.00000
     12       2.7082      0.00000
     13       2.7200      0.00000
     14       2.7450      0.00000
     15       2.8434      0.00000
     16       2.8641      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.014  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.221   0.296
 -0.410   0.058   0.006  -0.031  -0.042
 -0.046   0.006   0.001  -0.003  -0.005
  0.221  -0.031  -0.003   0.017   0.023
  0.296  -0.042  -0.005   0.023   0.030


------------------------ 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      0.0135: real time      0.0135
    STRESS:  cpu time      0.0853: real time      0.0853
    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       9.41027    -2.44523     4.08032    -1.85819    -1.39187     9.05083
  Hartree     9.81904     8.42853     9.19365    -0.21403    -0.16030     1.04230
  E(xc)      -5.83945    -5.97519    -5.90075    -0.02138    -0.01599     0.10395
  Local     -24.11004   -15.72645   -20.34063     1.30642     0.97854    -6.36293
  n-local    -5.95483    -5.37084    -5.69228     0.09198     0.06889    -0.44797
  augment     0.23300     0.27681     0.25265     0.00689     0.00517    -0.03362
  Kinetic    16.39853    20.77542    18.36714     0.68931     0.51623    -3.35696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03373    -0.02720    -0.03016     0.00100     0.00067    -0.00441
  in kB      -0.05404    -0.04358    -0.04832     0.00160     0.00107    -0.00706
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.052      -0.044      -0.045       0.001       0.001      -0.009

 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 0.122E+02   -.203E+02 0.312E+01 -.152E+02   0.402E+01 -.618E+00 0.301E+01   0.480E-04 -.897E-05 -.808E-04
   -.163E+02 0.250E+01 -.122E+02   0.203E+02 -.312E+01 0.152E+02   -.402E+01 0.618E+00 -.301E+01   -.480E-04 0.897E-05 0.808E-04
 -----------------------------------------------------------------------------------------------
   0.175E-09 0.228E-08 -.617E-10   0.000E+00 0.000E+00 0.000E+00   -.424E-10 0.524E-09 -.936E-10   -.219E-09 -.191E-08 -.212E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70211      5.04581      4.77687         0.002596     -0.000400      0.001085
      5.29789      4.95419      5.22313        -0.002596      0.000400     -0.001085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245304 eV

  energy  without entropy=       -6.77245304  energy(sigma->0) =       -6.77245304
 d Force =-0.2709943E-05[-0.266E-05,-0.276E-05]  d Energy = 0.7533335E-07-0.279E-05
 d Force =-0.9097236E-06[ 0.246E-03,-0.248E-03]  d Ewald  =-0.9097376E-06 0.140E-10
 


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


    POTLOK:  cpu time      0.1388: 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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001465
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.00 K)
  nose potential ES     =        -0.002060
  nose kinetic   EPS    =         0.001971
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771076 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      0.0919: real time      0.0919
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.1492: real time      1.1507


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3493: real time      0.3494

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1998675E-06  (-0.1470789E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.46277E-03    rms(broyden)= 0.45840E-03
  rms(prec ) = 0.52951E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535816
  -Hartree energ DENC   =       -27.44122630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255270
  PAW double counting   =        23.34481130      -23.39620096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143377
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245244 eV

  energy without entropy =       -6.77245244  energy(sigma->0) =       -6.77245244


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0276: real time      0.0276
       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) :-0.7430296E-06  (-0.3374735E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535816
  -Hartree energ DENC   =       -27.44119873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254859
  PAW double counting   =        23.34458067      -23.39597034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245318 eV

  energy without entropy =       -6.77245318  energy(sigma->0) =       -6.77245318


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3835     alpha+bet : -0.0552

 val. band max:      -10.3057289827   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715892979   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1341396848
 Fermi energy:       -10.2278072506

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1716      0.00000
      3       0.3801      0.00000
      4       0.9526      0.00000
      5       0.9585      0.00000
      6       1.3508      0.00000
      7       1.3657      0.00000
      8       1.3851      0.00000
      9       1.9178      0.00000
     10       2.2563      0.00000
     11       2.2738      0.00000
     12       2.7083      0.00000
     13       2.7200      0.00000
     14       2.7449      0.00000
     15       2.8434      0.00000
     16       2.8641      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.014  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.220   0.297
 -0.410   0.058   0.006  -0.031  -0.042
 -0.046   0.006   0.001  -0.003  -0.005
  0.220  -0.031  -0.003   0.017   0.022
  0.297  -0.042  -0.005   0.022   0.030


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


    CHARGE:  cpu time      0.1427: real time      0.1427
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0137: real time      0.0137
    STRESS:  cpu time      0.0844: real time      0.0845
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       9.49911    -2.44314     3.98938    -1.87177    -1.38759     9.02305
  Hartree     9.82946     8.42878     9.18299    -0.21559    -0.15980     1.03910
  E(xc)      -5.83844    -5.97516    -5.90179    -0.02153    -0.01594     0.10363
  Local     -24.17286   -15.72793   -20.27633     1.31596     0.97553    -6.34340
  n-local    -5.95920    -5.37094    -5.68781     0.09266     0.06868    -0.44660
  augment     0.23268     0.27680     0.25298     0.00694     0.00515    -0.03352
  Kinetic    16.36575    20.77465    18.40070     0.69434     0.51464    -3.34666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03376    -0.02719    -0.03013     0.00101     0.00066    -0.00440
  in kB      -0.05408    -0.04357    -0.04827     0.00161     0.00106    -0.00704
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.045       0.001       0.001      -0.009

 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 -.251E+01 0.121E+02   -.204E+02 0.313E+01 -.151E+02   0.403E+01 -.620E+00 0.299E+01   0.459E-04 -.874E-05 -.795E-04
   -.163E+02 0.251E+01 -.121E+02   0.204E+02 -.313E+01 0.151E+02   -.403E+01 0.620E+00 -.299E+01   -.459E-04 0.874E-05 0.795E-04
 -----------------------------------------------------------------------------------------------
   0.147E-08 0.284E-08 0.937E-09   0.000E+00 0.000E+00 0.000E+00   0.308E-09 0.576E-09 0.189E-09   -.126E-08 -.342E-08 -.102E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70102      5.04598      4.77836         0.002591     -0.000403      0.001107
      5.29898      4.95402      5.22164        -0.002591      0.000403     -0.001107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245318 eV

  energy  without entropy=       -6.77245318  energy(sigma->0) =       -6.77245318
 d Force =-0.2501080E-05[-0.246E-05,-0.254E-05]  d Energy = 0.1435051E-06-0.264E-05
 d Force =-0.9111076E-06[ 0.234E-03,-0.236E-03]  d Ewald  =-0.9111185E-06 0.108E-10
 


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


    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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001402
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.27 K)
  nose potential ES     =        -0.000966
  nose kinetic   EPS    =         0.000938
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771079 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      0.0866: real time      0.0867
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1508: real time      1.1522


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0707
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3520: real time      0.3522

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1918775E-06  (-0.1417985E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.45463E-03    rms(broyden)= 0.45040E-03
  rms(prec ) = 0.52035E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535902
  -Hartree energ DENC   =       -27.44123101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255321
  PAW double counting   =        23.34459160      -23.39598130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143058
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245263 eV

  energy without entropy =       -6.77245263  energy(sigma->0) =       -6.77245263


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    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      0.1260: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7137719E-06  (-0.3310185E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535902
  -Hartree energ DENC   =       -27.44120351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254912
  PAW double counting   =        23.34439500      -23.39578464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245335 eV

  energy without entropy =       -6.77245335  energy(sigma->0) =       -6.77245335


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3834     alpha+bet : -0.0552

 val. band max:      -10.3057273814   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714546986   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1342726828
 Fermi energy:       -10.2278047915

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1715      0.00000
      3       0.3801      0.00000
      4       0.9527      0.00000
      5       0.9584      0.00000
      6       1.3511      0.00000
      7       1.3658      0.00000
      8       1.3852      0.00000
      9       1.9182      0.00000
     10       2.2563      0.00000
     11       2.2739      0.00000
     12       2.7085      0.00000
     13       2.7200      0.00000
     14       2.7448      0.00000
     15       2.8437      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.014
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.014  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.218   0.298
 -0.410   0.058   0.006  -0.031  -0.042
 -0.046   0.006   0.001  -0.003  -0.005
  0.218  -0.031  -0.003   0.016   0.022
  0.298  -0.042  -0.005   0.022   0.031


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


    CHARGE:  cpu time      0.1393: real time      0.1394
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0863: real time      0.0863
    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       9.58608    -2.44108     3.90036    -1.88507    -1.38325     8.99491
  Hartree     9.83966     8.42902     9.17255    -0.21712    -0.15930     1.03586
  E(xc)      -5.83745    -5.97514    -5.90280    -0.02169    -0.01589     0.10331
  Local     -24.23435   -15.72938   -20.21339     1.32531     0.97248    -6.32362
  n-local    -5.96349    -5.37104    -5.68342     0.09332     0.06847    -0.44521
  augment     0.23236     0.27679     0.25331     0.00699     0.00514    -0.03342
  Kinetic    16.33366    20.77389    18.43354     0.69927     0.51303    -3.33622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03378    -0.02719    -0.03010     0.00101     0.00066    -0.00438
  in kB      -0.05413    -0.04357    -0.04823     0.00162     0.00106    -0.00702
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.045       0.001       0.001      -0.009

 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 0.120E+02   -.204E+02 0.314E+01 -.150E+02   0.405E+01 -.622E+00 0.297E+01   0.451E-04 -.859E-05 -.776E-04
   -.164E+02 0.252E+01 -.120E+02   0.204E+02 -.314E+01 0.150E+02   -.405E+01 0.622E+00 -.297E+01   -.451E-04 0.859E-05 0.776E-04
 -----------------------------------------------------------------------------------------------
   0.264E-08 0.385E-08 0.175E-08   0.000E+00 0.000E+00 0.000E+00   0.468E-09 0.793E-09 0.349E-09   -.238E-08 -.411E-08 -.163E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69996      5.04614      4.77984         0.002597     -0.000407      0.001115
      5.30004      4.95386      5.22016        -0.002597      0.000407     -0.001115
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245335 eV

  energy  without entropy=       -6.77245335  energy(sigma->0) =       -6.77245335
 d Force =-0.2365477E-05[-0.236E-05,-0.237E-05]  d Energy = 0.1626197E-06-0.253E-05
 d Force =-0.8605430E-06[ 0.225E-03,-0.227E-03]  d Ewald  =-0.8605576E-06 0.146E-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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001363
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.81 K)
  nose potential ES     =        -0.000274
  nose kinetic   EPS    =         0.000283
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771082 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      0.0866: real time      0.0867
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1533: real time      1.1549


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1063
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3469

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1685661E-06  (-0.1388921E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.45016E-03    rms(broyden)= 0.44599E-03
  rms(prec ) = 0.51515E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535996
  -Hartree energ DENC   =       -27.44123014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255286
  PAW double counting   =        23.34438430      -23.39577400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245280 eV

  energy without entropy =       -6.77245280  energy(sigma->0) =       -6.77245280


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    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
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6909332E-06  (-0.3272427E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535996
  -Hartree energ DENC   =       -27.44120985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254987
  PAW double counting   =        23.34421739      -23.39560704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145024
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245349 eV

  energy without entropy =       -6.77245349  energy(sigma->0) =       -6.77245349


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3833     alpha+bet : -0.0552

 val. band max:      -10.3057251224   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712945091   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1344306133
 Fermi energy:       -10.2278014796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1713      0.00000
      3       0.3802      0.00000
      4       0.9527      0.00000
      5       0.9584      0.00000
      6       1.3514      0.00000
      7       1.3660      0.00000
      8       1.3853      0.00000
      9       1.9186      0.00000
     10       2.2564      0.00000
     11       2.2742      0.00000
     12       2.7087      0.00000
     13       2.7201      0.00000
     14       2.7447      0.00000
     15       2.8439      0.00000
     16       2.8645      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.015  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.217   0.299
 -0.410   0.058   0.006  -0.031  -0.042
 -0.046   0.006   0.001  -0.003  -0.005
  0.217  -0.031  -0.003   0.016   0.022
  0.299  -0.042  -0.005   0.022   0.031


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


    CHARGE:  cpu time      0.1439: real time      0.1439
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0137: real time      0.0137
    STRESS:  cpu time      0.0955: real time      0.0955
    FORHAR:  cpu time      0.0120: real time      0.0120
    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       9.67188    -2.43906     3.81253    -1.89818    -1.37883     8.96622
  Hartree     9.84971     8.42926     9.16226    -0.21863    -0.15879     1.03256
  E(xc)      -5.83647    -5.97512    -5.90381    -0.02184    -0.01584     0.10298
  Local     -24.29502   -15.73081   -20.15129     1.33453     0.96937    -6.30345
  n-local    -5.96771    -5.37114    -5.67910     0.09396     0.06825    -0.44379
  augment     0.23205     0.27679     0.25364     0.00704     0.00512    -0.03331
  Kinetic    16.30199    20.77314    18.46595     0.70414     0.51139    -3.32557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03382    -0.02720    -0.03007     0.00102     0.00066    -0.00437
  in kB      -0.05418    -0.04358    -0.04818     0.00163     0.00106    -0.00700
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.045       0.001       0.001      -0.009

 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
 -----------------------------------------------------------------------------------------------
   0.165E+02 -.253E+01 0.120E+02   -.205E+02 0.316E+01 -.149E+02   0.406E+01 -.625E+00 0.295E+01   0.456E-04 -.859E-05 -.762E-04
   -.165E+02 0.253E+01 -.120E+02   0.205E+02 -.316E+01 0.149E+02   -.406E+01 0.625E+00 -.295E+01   -.456E-04 0.859E-05 0.762E-04
 -----------------------------------------------------------------------------------------------
   0.280E-08 0.490E-08 0.174E-08   0.000E+00 0.000E+00 0.000E+00   0.466E-09 0.993E-09 0.325E-09   -.268E-08 -.505E-08 -.164E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69892      5.04630      4.78130         0.002607     -0.000413      0.001118
      5.30108      4.95370      5.21870        -0.002607      0.000413     -0.001118
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245349 eV

  energy  without entropy=       -6.77245349  energy(sigma->0) =       -6.77245349
 d Force =-0.2293934E-05[-0.230E-05,-0.229E-05]  d Energy = 0.1457274E-06-0.244E-05
 d Force =-0.9383381E-06[ 0.221E-03,-0.223E-03]  d Ewald  =-0.9383515E-06 0.134E-10
 


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


    POTLOK:  cpu time      0.1390: 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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001345
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.61 K)
  nose potential ES     =         0.000015
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771084 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      0.0842: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1604: real time      1.1624


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3528: real time      0.3530

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1292515E-06  (-0.1381849E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.44913E-03    rms(broyden)= 0.44499E-03
  rms(prec ) = 0.51382E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536091
  -Hartree energ DENC   =       -27.44122824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255240
  PAW double counting   =        23.34417793      -23.39556761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143474
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245293 eV

  energy without entropy =       -6.77245293  energy(sigma->0) =       -6.77245293


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0268: real time      0.0269
       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) :-0.6728379E-06  (-0.3262539E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536091
  -Hartree energ DENC   =       -27.44121043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254982
  PAW double counting   =        23.34402003      -23.39540968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245360 eV

  energy without entropy =       -6.77245360  energy(sigma->0) =       -6.77245360


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.3057253381   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1711369832   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1345883549
 Fermi energy:       -10.2278006549

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1711      0.00000
      3       0.3802      0.00000
      4       0.9528      0.00000
      5       0.9583      0.00000
      6       1.3516      0.00000
      7       1.3663      0.00000
      8       1.3854      0.00000
      9       1.9191      0.00000
     10       2.2564      0.00000
     11       2.2744      0.00000
     12       2.7089      0.00000
     13       2.7201      0.00000
     14       2.7447      0.00000
     15       2.8442      0.00000
     16       2.8646      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.011  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.011  -0.001  -0.332   0.009
 -0.007  -0.015  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.215   0.300
 -0.410   0.058   0.007  -0.030  -0.042
 -0.046   0.007   0.001  -0.003  -0.005
  0.215  -0.030  -0.003   0.016   0.022
  0.300  -0.042  -0.005   0.022   0.031


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


    CHARGE:  cpu time      0.1399: real time      0.1399
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0864: real time      0.0864
    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       9.75719    -2.43704     3.72521    -1.91122    -1.37430     8.93678
  Hartree     9.85972     8.42949     9.15202    -0.22013    -0.15827     1.02916
  E(xc)      -5.83549    -5.97510    -5.90480    -0.02199    -0.01578     0.10264
  Local     -24.35534   -15.73223   -20.08954     1.34370     0.96618    -6.28275
  n-local    -5.97191    -5.37124    -5.67480     0.09461     0.06802    -0.44233
  augment     0.23174     0.27678     0.25396     0.00709     0.00511    -0.03320
  Kinetic    16.27051    20.77240    18.49818     0.70897     0.50970    -3.31465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03385    -0.02720    -0.03003     0.00103     0.00066    -0.00436
  in kB      -0.05424    -0.04358    -0.04812     0.00164     0.00106    -0.00698
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.045       0.001       0.001      -0.009

 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
 -----------------------------------------------------------------------------------------------
   0.165E+02 -.254E+01 0.119E+02   -.206E+02 0.317E+01 -.148E+02   0.408E+01 -.627E+00 0.293E+01   0.452E-04 -.846E-05 -.763E-04
   -.165E+02 0.254E+01 -.119E+02   0.206E+02 -.317E+01 0.148E+02   -.408E+01 0.627E+00 -.293E+01   -.452E-04 0.846E-05 0.763E-04
 -----------------------------------------------------------------------------------------------
   0.241E-08 0.601E-08 0.131E-08   0.000E+00 0.000E+00 0.000E+00   0.375E-09 0.120E-08 0.232E-09   -.247E-08 -.627E-08 -.126E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69788      5.04646      4.78276         0.002621     -0.000419      0.001117
      5.30212      4.95354      5.21724        -0.002621      0.000419     -0.001117
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245360 eV

  energy  without entropy=       -6.77245360  energy(sigma->0) =       -6.77245360
 d Force =-0.2264230E-05[-0.228E-05,-0.225E-05]  d Energy = 0.1111562E-06-0.238E-05
 d Force =-0.9549266E-06[ 0.220E-03,-0.221E-03]  d Ewald  =-0.9549357E-06 0.906E-11
 


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


    POTLOK:  cpu time      0.1388: real time      0.1388


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772454  see above
  kinetic energy EKIN   =         0.001349
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.65 K)
  nose potential ES     =        -0.000099
  nose kinetic   EPS    =         0.000117
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771087 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      0.0852: real time      0.0853
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.1522: real time      1.1537


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0697
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0271: real time      0.0271
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1939012E-05  (-0.8051403E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.28023E-04    rms(broyden)= 0.27676E-04
  rms(prec ) = 0.60990E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536189
  -Hartree energ DENC   =       -27.44122955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255173
  PAW double counting   =        23.34379829      -23.39518800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143565
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245487 eV

  energy without entropy =       -6.77245487  energy(sigma->0) =       -6.77245487


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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) :-0.5696725E-06  (-0.5357066E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536189
  -Hartree energ DENC   =       -27.44122432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255067
  PAW double counting   =        23.34378361      -23.39517329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245544 eV

  energy without entropy =       -6.77245544  energy(sigma->0) =       -6.77245544


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3826     alpha+bet : -0.0552

 val. band max:      -10.3057202091   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706084759   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1351117332
 Fermi energy:       -10.2277917881

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1706      0.00000
      3       0.3800      0.00000
      4       0.9529      0.00000
      5       0.9583      0.00000
      6       1.3530      0.00000
      7       1.3665      0.00000
      8       1.3858      0.00000
      9       1.9197      0.00000
     10       2.2569      0.00000
     11       2.2751      0.00000
     12       2.7090      0.00000
     13       2.7203      0.00000
     14       2.7446      0.00000
     15       2.8455      0.00000
     16       2.8653      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.332   0.009
 -0.007  -0.015  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.214   0.301
 -0.410   0.058   0.007  -0.030  -0.043
 -0.046   0.007   0.001  -0.003  -0.005
  0.214  -0.030  -0.003   0.016   0.022
  0.301  -0.043  -0.005   0.022   0.031


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0849: real time      0.0850
    FORHAR:  cpu time      0.0118: real time      0.0118
    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       9.84267    -2.43503     3.63772    -1.92429    -1.36961     8.90635
  Hartree     9.86962     8.42972     9.14188    -0.22162    -0.15774     1.02570
  E(xc)      -5.83469    -5.97508    -5.90563    -0.02211    -0.01574     0.10235
  Local     -24.41558   -15.73365   -20.02787     1.35285     0.96289    -6.26143
  n-local    -5.97610    -5.37134    -5.67052     0.09525     0.06779    -0.44084
  augment     0.23142     0.27677     0.25428     0.00714     0.00509    -0.03309
  Kinetic    16.23938    20.77165    18.53003     0.71375     0.50799    -3.30352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03353    -0.02720    -0.03037     0.00098     0.00068    -0.00447
  in kB      -0.05372    -0.04358    -0.04866     0.00157     0.00109    -0.00717
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.052      -0.044      -0.046       0.001       0.001      -0.009

 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 0.118E+02   -.207E+02 0.318E+01 -.147E+02   0.409E+01 -.629E+00 0.291E+01   -.223E-05 -.661E-06 0.186E-08
   -.166E+02 0.255E+01 -.118E+02   0.207E+02 -.318E+01 0.147E+02   -.409E+01 0.629E+00 -.291E+01   0.223E-05 0.662E-06 -.180E-08
 -----------------------------------------------------------------------------------------------
   -.163E-09 -.506E-09 -.126E-09   0.000E+00 0.000E+00 0.000E+00   -.491E-10 -.273E-09 -.383E-10   0.154E-09 0.615E-09 0.616E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69685      5.04662      4.78424         0.002273     -0.000370      0.001635
      5.30315      4.95338      5.21576        -0.002273      0.000370     -0.001635
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245544 eV

  energy  without entropy=       -6.77245544  energy(sigma->0) =       -6.77245544
 d Force =-0.1113176E-05[ 0.189E-07,-0.225E-05]  d Energy = 0.1835847E-05-0.295E-05
 d Force =-0.9787855E-06[ 0.222E-03,-0.224E-03]  d Ewald  =-0.9788004E-06 0.149E-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  =        -6.772455  see above
  kinetic energy EKIN   =         0.001375
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.96 K)
  nose potential ES     =        -0.000616
  nose kinetic   EPS    =         0.000607
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771090 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      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1387: real time      1.1402


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0685
    SETDIJ:  cpu time      0.0487: 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      0.1031: real time      0.1031
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3479: real time      0.3480

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5221965E-06  (-0.1426030E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.47734E-03    rms(broyden)= 0.47385E-03
  rms(prec ) = 0.53184E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536290
  -Hartree energ DENC   =       -27.44121818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254934
  PAW double counting   =        23.34376251      -23.39515219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144620
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245539 eV

  energy without entropy =       -6.77245539  energy(sigma->0) =       -6.77245539


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4159106E-06  (-0.3650952E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536290
  -Hartree energ DENC   =       -27.44120504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254750
  PAW double counting   =        23.34368468      -23.39507422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145806
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245581 eV

  energy without entropy =       -6.77245581  energy(sigma->0) =       -6.77245581


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3811     alpha+bet : -0.0552

 val. band max:      -10.3057290286   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690982475   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1366307812
 Fermi energy:       -10.2277875757

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1691      0.00000
      3       0.3797      0.00000
      4       0.9535      0.00000
      5       0.9592      0.00000
      6       1.3572      0.00000
      7       1.3663      0.00000
      8       1.3870      0.00000
      9       1.9202      0.00000
     10       2.2597      0.00000
     11       2.2774      0.00000
     12       2.7089      0.00000
     13       2.7205      0.00000
     14       2.7459      0.00000
     15       2.8469      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.332   0.009
 -0.007  -0.015  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046   0.212   0.302
 -0.410   0.058   0.007  -0.030  -0.043
 -0.046   0.007   0.001  -0.003  -0.005
  0.212  -0.030  -0.003   0.016   0.022
  0.302  -0.043  -0.005   0.022   0.031


------------------------ 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      0.0130: real time      0.0130
    STRESS:  cpu time      0.0836: real time      0.0837
    FORHAR:  cpu time      0.0114: real time      0.0115
    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       9.92904    -2.43299     3.54932    -1.93748    -1.36472     8.87465
  Hartree     9.87985     8.42997     9.13141    -0.22315    -0.15717     1.02201
  E(xc)      -5.83352    -5.97505    -5.90682    -0.02229    -0.01567     0.10192
  Local     -24.47683   -15.73510   -19.96519     1.36215     0.95945    -6.23908
  n-local    -5.98038    -5.37144    -5.66614     0.09591     0.06755    -0.43926
  augment     0.23110     0.27676     0.25461     0.00719     0.00507    -0.03298
  Kinetic    16.20714    20.77091    18.56304     0.71870     0.50615    -3.29162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03386    -0.02719    -0.03003     0.00103     0.00066    -0.00435
  in kB      -0.05425    -0.04357    -0.04811     0.00166     0.00106    -0.00697
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.045       0.001       0.001      -0.009

 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 -.256E+01 0.117E+02   -.207E+02 0.319E+01 -.146E+02   0.410E+01 -.631E+00 0.289E+01   0.411E-04 -.721E-05 -.723E-04
   -.166E+02 0.256E+01 -.117E+02   0.207E+02 -.319E+01 0.146E+02   -.410E+01 0.631E+00 -.289E+01   -.411E-04 0.721E-05 0.723E-04
 -----------------------------------------------------------------------------------------------
   0.637E-09 0.296E-09 0.554E-09   0.000E+00 0.000E+00 0.000E+00   0.902E-10 0.122E-09 0.120E-09   -.879E-09 -.669E-09 -.556E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69581      5.04678      4.78574         0.002680     -0.000436      0.001084
      5.30419      4.95322      5.21426        -0.002680      0.000436     -0.001084
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245581 eV

  energy  without entropy=       -6.77245581  energy(sigma->0) =       -6.77245581
 d Force =-0.1190653E-05[-0.245E-05, 0.694E-07]  d Energy = 0.3684345E-06-0.156E-05
 d Force =-0.1010693E-05[ 0.228E-03,-0.230E-03]  d Ewald  =-0.1010705E-05 0.126E-10
 


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


    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  =        -6.772456  see above
  kinetic energy EKIN   =         0.001424
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.52 K)
  nose potential ES     =        -0.001536
  nose kinetic   EPS    =         0.001478
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771091 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      0.0833: 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      1.1362: real time      1.1381


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    SETDIJ:  cpu time      0.0487: 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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3449: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5851383E-06  (-0.1496864E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.46734E-03    rms(broyden)= 0.46309E-03
  rms(prec ) = 0.53122E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536396
  -Hartree energ DENC   =       -27.44122838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255103
  PAW double counting   =        23.34360786      -23.39499760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143810
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245481 eV

  energy without entropy =       -6.77245481  energy(sigma->0) =       -6.77245481


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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) :-0.4811342E-06  (-0.3561525E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536396
  -Hartree energ DENC   =       -27.44123583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255267
  PAW double counting   =        23.34349874      -23.39488850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245529 eV

  energy without entropy =       -6.77245529  energy(sigma->0) =       -6.77245529


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3803     alpha+bet : -0.0552

 val. band max:      -10.3057163718   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684184270   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1372979448
 Fermi energy:       -10.2277728385

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1684      0.00000
      3       0.3802      0.00000
      4       0.9539      0.00000
      5       0.9591      0.00000
      6       1.3568      0.00000
      7       1.3690      0.00000
      8       1.3873      0.00000
      9       1.9217      0.00000
     10       2.2603      0.00000
     11       2.2780      0.00000
     12       2.7099      0.00000
     13       2.7211      0.00000
     14       2.7460      0.00000
     15       2.8487      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.332   0.009
 -0.007  -0.015  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047   0.211   0.303
 -0.410   0.058   0.007  -0.030  -0.043
 -0.047   0.007   0.001  -0.003  -0.005
  0.211  -0.030  -0.003   0.015   0.022
  0.303  -0.043  -0.005   0.022   0.032


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


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      10.01690    -2.43092     3.45938    -1.95091    -1.35959     8.84141
  Hartree     9.89017     8.43021     9.12084    -0.22470    -0.15658     1.01818
  E(xc)      -5.83252    -5.97503    -5.90785    -0.02244    -0.01561     0.10153
  Local     -24.53899   -15.73656   -19.90156     1.37159     0.95584    -6.21570
  n-local    -5.98471    -5.37154    -5.66171     0.09657     0.06729    -0.43761
  augment     0.23078     0.27676     0.25494     0.00724     0.00505    -0.03285
  Kinetic    16.17464    20.77012    18.59630     0.72369     0.50425    -3.27926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03398    -0.02722    -0.02992     0.00105     0.00065    -0.00430
  in kB      -0.05444    -0.04362    -0.04793     0.00168     0.00104    -0.00689
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.045       0.001       0.001      -0.009

 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 -.257E+01 0.116E+02   -.208E+02 0.320E+01 -.145E+02   0.412E+01 -.633E+00 0.287E+01   0.536E-04 -.933E-05 -.810E-04
   -.167E+02 0.257E+01 -.116E+02   0.208E+02 -.320E+01 0.145E+02   -.412E+01 0.633E+00 -.287E+01   -.536E-04 0.933E-05 0.810E-04
 -----------------------------------------------------------------------------------------------
   0.252E-09 0.458E-09 0.564E-10   0.000E+00 0.000E+00 0.000E+00   0.119E-09 0.999E-10 -.261E-10   -.394E-09 -.167E-09 -.416E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69476      5.04694      4.78728         0.002690     -0.000444      0.001079
      5.30524      4.95306      5.21272        -0.002690      0.000444     -0.001079
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245529 eV

  energy  without entropy=       -6.77245529  energy(sigma->0) =       -6.77245529
 d Force =-0.2470521E-05[-0.249E-05,-0.245E-05]  d Energy =-0.5199146E-06-0.195E-05
 d Force =-0.1052261E-05[ 0.238E-03,-0.240E-03]  d Ewald  =-0.1052276E-05 0.151E-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  =        -6.772455  see above
  kinetic energy EKIN   =         0.001496
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.36 K)
  nose potential ES     =        -0.002858
  nose kinetic   EPS    =         0.002725
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771092 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      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1319: real time      1.1334


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.1041
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9179624E-06  (-0.1584421E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.48075E-03    rms(broyden)= 0.47640E-03
  rms(prec ) = 0.54791E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536513
  -Hartree energ DENC   =       -27.44122353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255052
  PAW double counting   =        23.34339279      -23.39478246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245389 eV

  energy without entropy =       -6.77245389  energy(sigma->0) =       -6.77245389


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5807425E-06  (-0.3932547E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536513
  -Hartree energ DENC   =       -27.44119247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254633
  PAW double counting   =        23.34323091      -23.39462046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245447 eV

  energy without entropy =       -6.77245447  energy(sigma->0) =       -6.77245447


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057351647   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688155374   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1369196273
 Fermi energy:       -10.2277954044

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1688      0.00000
      3       0.3806      0.00000
      4       0.9537      0.00000
      5       0.9586      0.00000
      6       1.3548      0.00000
      7       1.3698      0.00000
      8       1.3869      0.00000
      9       1.9225      0.00000
     10       2.2591      0.00000
     11       2.2772      0.00000
     12       2.7105      0.00000
     13       2.7213      0.00000
     14       2.7454      0.00000
     15       2.8483      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.332   0.009
 -0.007  -0.015  -0.002   0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047   0.209   0.304
 -0.410   0.058   0.007  -0.030  -0.043
 -0.047   0.007   0.001  -0.003  -0.005
  0.209  -0.030  -0.003   0.015   0.022
  0.304  -0.043  -0.005   0.022   0.032


------------------------ 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      0.0131: 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      0.0972: 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      10.10697    -2.42880     3.36719    -1.96466    -1.35417     8.80629
  Hartree     9.90075     8.43046     9.11003    -0.22629    -0.15595     1.01413
  E(xc)      -5.83148    -5.97500    -5.90890    -0.02260    -0.01555     0.10113
  Local     -24.60269   -15.73807   -19.83637     1.38127     0.95203    -6.19100
  n-local    -5.98915    -5.37165    -5.65717     0.09726     0.06702    -0.43587
  augment     0.23045     0.27675     0.25528     0.00730     0.00503    -0.03272
  Kinetic    16.14138    20.76935    18.63037     0.72880     0.50223    -3.26622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03403    -0.02721    -0.02984     0.00106     0.00064    -0.00427
  in kB      -0.05453    -0.04359    -0.04780     0.00170     0.00103    -0.00685
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.044       0.001       0.001      -0.009

 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 -.257E+01 0.115E+02   -.209E+02 0.321E+01 -.144E+02   0.413E+01 -.635E+00 0.285E+01   0.454E-04 -.803E-05 -.883E-04
   -.167E+02 0.257E+01 -.115E+02   0.209E+02 -.321E+01 0.144E+02   -.413E+01 0.635E+00 -.285E+01   -.454E-04 0.803E-05 0.883E-04
 -----------------------------------------------------------------------------------------------
   -.295E-09 -.471E-10 -.201E-09   0.000E+00 0.000E+00 0.000E+00   -.715E-11 -.171E-10 0.112E-10   0.145E-09 0.760E-10 0.174E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69368      5.04710      4.78887         0.002733     -0.000453      0.001052
      5.30632      4.95290      5.21113        -0.002733      0.000453     -0.001052
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245447 eV

  energy  without entropy=       -6.77245447  energy(sigma->0) =       -6.77245447
 d Force =-0.2597330E-05[-0.269E-05,-0.251E-05]  d Energy =-0.8183541E-06-0.178E-05
 d Force =-0.1170144E-05[ 0.252E-03,-0.254E-03]  d Ewald  =-0.1170163E-05 0.189E-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  =        -6.772454  see above
  kinetic energy EKIN   =         0.001596
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.53 K)
  nose potential ES     =        -0.004580
  nose kinetic   EPS    =         0.004345
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771094 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      0.0834: real time      0.0835
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1337: real time      1.1352


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0487: 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      0.1048: real time      0.1049
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7490179E-06  (-0.1704118E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.49819E-03    rms(broyden)= 0.49368E-03
  rms(prec ) = 0.56830E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536630
  -Hartree energ DENC   =       -27.44123578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255278
  PAW double counting   =        23.34326299      -23.39465275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143312
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245314 eV

  energy without entropy =       -6.77245314  energy(sigma->0) =       -6.77245314


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    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      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6842834E-06  (-0.4210845E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536630
  -Hartree energ DENC   =       -27.44118317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254519
  PAW double counting   =        23.34306875      -23.39445822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147910
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245382 eV

  energy without entropy =       -6.77245382  energy(sigma->0) =       -6.77245382


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3814     alpha+bet : -0.0552

 val. band max:      -10.3057395487   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1695711533   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1361683955
 Fermi energy:       -10.2278049644

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1696      0.00000
      3       0.3807      0.00000
      4       0.9534      0.00000
      5       0.9581      0.00000
      6       1.3530      0.00000
      7       1.3695      0.00000
      8       1.3864      0.00000
      9       1.9225      0.00000
     10       2.2575      0.00000
     11       2.2762      0.00000
     12       2.7106      0.00000
     13       2.7209      0.00000
     14       2.7448      0.00000
     15       2.8471      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.007  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047   0.208   0.305
 -0.410   0.058   0.007  -0.029  -0.043
 -0.047   0.007   0.001  -0.003  -0.005
  0.208  -0.029  -0.003   0.015   0.022
  0.305  -0.043  -0.005   0.022   0.032


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    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      10.19999    -2.42661     3.27198    -1.97887    -1.34840     8.76888
  Hartree     9.91166     8.43072     9.09886    -0.22792    -0.15529     1.00982
  E(xc)      -5.83041    -5.97497    -5.91000    -0.02277    -0.01548     0.10069
  Local     -24.66848   -15.73962   -19.76904     1.39125     0.94797    -6.16470
  n-local    -5.99373    -5.37176    -5.65248     0.09796     0.06674    -0.43402
  augment     0.23010     0.27674     0.25563     0.00735     0.00501    -0.03258
  Kinetic    16.10702    20.76855    18.66554     0.73407     0.50009    -3.25233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03410    -0.02720    -0.02977     0.00108     0.00064    -0.00424
  in kB      -0.05464    -0.04358    -0.04770     0.00172     0.00102    -0.00680
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.044       0.001       0.001      -0.009

 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
 -----------------------------------------------------------------------------------------------
   0.168E+02 -.258E+01 0.115E+02   -.209E+02 0.322E+01 -.143E+02   0.415E+01 -.638E+00 0.283E+01   0.439E-04 -.805E-05 -.923E-04
   -.168E+02 0.258E+01 -.115E+02   0.209E+02 -.322E+01 0.143E+02   -.415E+01 0.638E+00 -.283E+01   -.439E-04 0.805E-05 0.923E-04
 -----------------------------------------------------------------------------------------------
   0.309E-09 -.857E-09 0.237E-09   0.000E+00 0.000E+00 0.000E+00   0.226E-10 -.200E-09 0.119E-10   -.244E-09 0.622E-09 -.250E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69257      5.04727      4.79052         0.002763     -0.000460      0.001020
      5.30743      4.95273      5.20948        -0.002763      0.000460     -0.001020
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245382 eV

  energy  without entropy=       -6.77245382  energy(sigma->0) =       -6.77245382
 d Force =-0.2813191E-05[-0.290E-05,-0.273E-05]  d Energy =-0.6454770E-06-0.217E-05
 d Force =-0.1178819E-05[ 0.271E-03,-0.273E-03]  d Ewald  =-0.1178839E-05 0.201E-10
 


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


    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  =        -6.772454  see above
  kinetic energy EKIN   =         0.001730
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.08 K)
  nose potential ES     =        -0.006702
  nose kinetic   EPS    =         0.006330
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771095 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      1.1341: real time      1.1357


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6772722E-06  (-0.1860872E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.52102E-03    rms(broyden)= 0.51632E-03
  rms(prec ) = 0.59432E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536756
  -Hartree energ DENC   =       -27.44123843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255350
  PAW double counting   =        23.34309539      -23.39448516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245246 eV

  energy without entropy =       -6.77245246  energy(sigma->0) =       -6.77245246


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7952373E-06  (-0.4619795E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536756
  -Hartree energ DENC   =       -27.44115967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254198
  PAW double counting   =        23.34286261      -23.39425192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150025
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245326 eV

  energy without entropy =       -6.77245326  energy(sigma->0) =       -6.77245326


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3821     alpha+bet : -0.0552

 val. band max:      -10.3057501237   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702468696   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1355032540
 Fermi energy:       -10.2278199100

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1702      0.00000
      3       0.3808      0.00000
      4       0.9531      0.00000
      5       0.9576      0.00000
      6       1.3517      0.00000
      7       1.3689      0.00000
      8       1.3859      0.00000
      9       1.9224      0.00000
     10       2.2562      0.00000
     11       2.2754      0.00000
     12       2.7105      0.00000
     13       2.7205      0.00000
     14       2.7444      0.00000
     15       2.8460      0.00000
     16       2.8656      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.007  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047   0.206   0.306
 -0.410   0.058   0.007  -0.029  -0.043
 -0.047   0.007   0.001  -0.003  -0.005
  0.206  -0.029  -0.003   0.015   0.022
  0.306  -0.043  -0.005   0.022   0.032


------------------------ 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      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0114: 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      10.29677    -2.42433     3.17292    -1.99364    -1.34220     8.72873
  Hartree     9.92302     8.43099     9.08724    -0.22963    -0.15457     1.00519
  E(xc)      -5.82929    -5.97494    -5.91113    -0.02294    -0.01541     0.10023
  Local     -24.73693   -15.74123   -19.69899     1.40164     0.94361    -6.13647
  n-local    -5.99850    -5.37188    -5.64761     0.09869     0.06643    -0.43203
  augment     0.22974     0.27673     0.25600     0.00741     0.00498    -0.03243
  Kinetic    16.07127    20.76772    18.70213     0.73955     0.49779    -3.23742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03417    -0.02719    -0.02970     0.00109     0.00063    -0.00421
  in kB      -0.05474    -0.04357    -0.04758     0.00174     0.00101    -0.00675
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.044       0.001       0.001      -0.009

 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 0.114E+02   -.210E+02 0.323E+01 -.142E+02   0.416E+01 -.640E+00 0.280E+01   0.403E-04 -.770E-05 -.999E-04
   -.169E+02 0.259E+01 -.114E+02   0.210E+02 -.323E+01 0.142E+02   -.416E+01 0.640E+00 -.280E+01   -.403E-04 0.770E-05 0.999E-04
 -----------------------------------------------------------------------------------------------
   0.535E-09 -.135E-08 0.420E-09   0.000E+00 0.000E+00 0.000E+00   0.388E-10 -.289E-09 0.379E-10   -.434E-09 0.981E-09 -.387E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69143      5.04745      4.79226         0.002799     -0.000468      0.000979
      5.30857      4.95255      5.20774        -0.002799      0.000468     -0.000979
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245326 eV

  energy  without entropy=       -6.77245326  energy(sigma->0) =       -6.77245326
 d Force =-0.3079827E-05[-0.319E-05,-0.297E-05]  d Energy =-0.5663182E-06-0.251E-05
 d Force =-0.1256665E-05[ 0.296E-03,-0.298E-03]  d Ewald  =-0.1256685E-05 0.200E-10
 


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


    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  =        -6.772453  see above
  kinetic energy EKIN   =         0.001905
  kin. lattice  EKIN_LAT=         0.000000  (temperature   22.10 K)
  nose potential ES     =        -0.009220
  nose kinetic   EPS    =         0.008672
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771096 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      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1324: real time      1.1338


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0487: 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      0.1047: real time      0.1048
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3451: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7192320E-06  (-0.2063391E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.54928E-03    rms(broyden)= 0.54436E-03
  rms(prec ) = 0.62639E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536898
  -Hartree energ DENC   =       -27.44124377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255460
  PAW double counting   =        23.34294066      -23.39433047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142817
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245174 eV

  energy without entropy =       -6.77245174  energy(sigma->0) =       -6.77245174


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9072845E-06  (-0.5158183E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536898
  -Hartree energ DENC   =       -27.44114643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254037
  PAW double counting   =        23.34266918      -23.39405842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151275
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245265 eV

  energy without entropy =       -6.77245265  energy(sigma->0) =       -6.77245265


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3827     alpha+bet : -0.0552

 val. band max:      -10.3057563775   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708190851   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1349372924
 Fermi energy:       -10.2278298222

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1708      0.00000
      3       0.3808      0.00000
      4       0.9528      0.00000
      5       0.9573      0.00000
      6       1.3506      0.00000
      7       1.3685      0.00000
      8       1.3854      0.00000
      9       1.9223      0.00000
     10       2.2551      0.00000
     11       2.2747      0.00000
     12       2.7106      0.00000
     13       2.7201      0.00000
     14       2.7440      0.00000
     15       2.8450      0.00000
     16       2.8649      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.007  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047   0.204   0.308
 -0.410   0.058   0.007  -0.029  -0.043
 -0.047   0.007   0.001  -0.003  -0.005
  0.204  -0.029  -0.003   0.014   0.022
  0.308  -0.043  -0.005   0.022   0.033


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


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0116: 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      0.0115: real time      0.0115
    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      10.39820    -2.42194     3.06911    -2.00912    -1.33549     8.68527
  Hartree     9.93493     8.43127     9.07505    -0.23141    -0.15380     1.00018
  E(xc)      -5.82812    -5.97491    -5.91233    -0.02312    -0.01533     0.09972
  Local     -24.80867   -15.74292   -19.62557     1.41252     0.93890    -6.10591
  n-local    -6.00350    -5.37199    -5.64249     0.09946     0.06610    -0.42988
  augment     0.22937     0.27672     0.25639     0.00747     0.00496    -0.03227
  Kinetic    16.03381    20.76684    18.74048     0.74530     0.49530    -3.22128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03424    -0.02720    -0.02962     0.00110     0.00062    -0.00417
  in kB      -0.05486    -0.04357    -0.04745     0.00176     0.00099    -0.00668
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.043       0.001       0.001      -0.010

 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 -.260E+01 0.113E+02   -.211E+02 0.325E+01 -.140E+02   0.418E+01 -.643E+00 0.278E+01   0.401E-04 -.773E-05 -.107E-03
   -.169E+02 0.260E+01 -.113E+02   0.211E+02 -.325E+01 0.140E+02   -.418E+01 0.643E+00 -.278E+01   -.401E-04 0.773E-05 0.107E-03
 -----------------------------------------------------------------------------------------------
   0.467E-09 -.139E-08 0.411E-09   0.000E+00 0.000E+00 0.000E+00   0.184E-10 -.299E-09 0.573E-10   -.398E-09 0.967E-09 -.382E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69023      5.04763      4.79409         0.002841     -0.000476      0.000928
      5.30977      4.95237      5.20591        -0.002841      0.000476     -0.000928
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245265 eV

  energy  without entropy=       -6.77245265  energy(sigma->0) =       -6.77245265
 d Force =-0.3436232E-05[-0.358E-05,-0.329E-05]  d Energy =-0.6071849E-06-0.283E-05
 d Force =-0.1417892E-05[ 0.328E-03,-0.331E-03]  d Ewald  =-0.1417918E-05 0.262E-10
 


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


    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  =        -6.772453  see above
  kinetic energy EKIN   =         0.002128
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.70 K)
  nose potential ES     =        -0.012132
  nose kinetic   EPS    =         0.011359
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771097 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      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1343: real time      1.1359


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0690
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8381840E-06  (-0.2322992E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.58339E-03    rms(broyden)= 0.57818E-03
  rms(prec ) = 0.66517E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537046
  -Hartree energ DENC   =       -27.44124527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255514
  PAW double counting   =        23.34277665      -23.39416647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142784
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245090 eV

  energy without entropy =       -6.77245090  energy(sigma->0) =       -6.77245090


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1028549E-05  (-0.5788944E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.38661E-03    rms(broyden)= 0.38608E-03
  rms(prec ) = 0.45082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8079
  2.8079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537046
  -Hartree energ DENC   =       -27.44113997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253976
  PAW double counting   =        23.34248480      -23.39387402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245193 eV

  energy without entropy =       -6.77245193  energy(sigma->0) =       -6.77245193


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1046: real time      0.1047
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1592921E-05  (-0.5077357E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.37570E-04    rms(broyden)= 0.37206E-04
  rms(prec ) = 0.74882E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  1.0245  2.6856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537046
  -Hartree energ DENC   =       -27.44124390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255404
  PAW double counting   =        23.34261409      -23.39400392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143073
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245353 eV

  energy without entropy =       -6.77245353  energy(sigma->0) =       -6.77245353


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7606248E-06  (-0.8467858E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537046
  -Hartree energ DENC   =       -27.44123638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255252
  PAW double counting   =        23.34257281      -23.39396259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245429 eV

  energy without entropy =       -6.77245429  energy(sigma->0) =       -6.77245429


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3834     alpha+bet : -0.0552

 val. band max:      -10.3057187650   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714754825   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1342432825
 Fermi energy:       -10.2277959093

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1715      0.00000
      3       0.3806      0.00000
      4       0.9524      0.00000
      5       0.9568      0.00000
      6       1.3501      0.00000
      7       1.3673      0.00000
      8       1.3850      0.00000
      9       1.9219      0.00000
     10       2.2537      0.00000
     11       2.2740      0.00000
     12       2.7101      0.00000
     13       2.7198      0.00000
     14       2.7430      0.00000
     15       2.8445      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.007  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047   0.202   0.309
 -0.410   0.058   0.007  -0.029  -0.044
 -0.047   0.007   0.001  -0.003  -0.005
  0.202  -0.029  -0.003   0.014   0.022
  0.309  -0.044  -0.005   0.022   0.033


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0987: real time      0.0987
    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      10.50526    -2.41943     2.95953    -2.02545    -1.32817     8.63786
  Hartree     9.94733     8.43155     9.06234    -0.23327    -0.15297     0.99478
  E(xc)      -5.82711    -5.97490    -5.91339    -0.02327    -0.01526     0.09926
  Local     -24.88413   -15.74469   -19.54831     1.42397     0.93376    -6.07267
  n-local    -6.00874    -5.37211    -5.63713     0.10026     0.06574    -0.42755
  augment     0.22897     0.27671     0.25680     0.00753     0.00493    -0.03209
  Kinetic    15.99477    20.76590    18.78040     0.75128     0.49262    -3.20391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03390    -0.02722    -0.03001     0.00105     0.00064    -0.00433
  in kB      -0.05431    -0.04361    -0.04808     0.00168     0.00103    -0.00694
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.052      -0.044      -0.043       0.001       0.002      -0.010

 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 -.261E+01 0.111E+02   -.212E+02 0.326E+01 -.139E+02   0.420E+01 -.645E+00 0.275E+01   -.310E-06 -.109E-05 -.194E-05
   -.170E+02 0.261E+01 -.111E+02   0.212E+02 -.326E+01 0.139E+02   -.420E+01 0.645E+00 -.275E+01   0.310E-06 0.109E-05 0.194E-05
 -----------------------------------------------------------------------------------------------
   -.120E-09 0.137E-09 -.870E-10   0.000E+00 0.000E+00 0.000E+00   0.493E-12 0.549E-10 0.162E-11   0.804E-10 -.144E-09 0.625E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68897      5.04782      4.79605         0.002441     -0.000416      0.001566
      5.31103      4.95218      5.20395        -0.002441      0.000416     -0.001566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245429 eV

  energy  without entropy=       -6.77245429  energy(sigma->0) =       -6.77245429
 d Force =-0.1955292E-05[-0.192E-06,-0.372E-05]  d Energy = 0.1636627E-05-0.359E-05
 d Force =-0.1481117E-05[ 0.369E-03,-0.372E-03]  d Ewald  =-0.1481151E-05 0.347E-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  =        -6.772454  see above
  kinetic energy EKIN   =         0.002417
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.05 K)
  nose potential ES     =        -0.015434
  nose kinetic   EPS    =         0.014372
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771099 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      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7913: real time      1.7931


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0486: 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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3478: real time      0.3479

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4419478E-06  (-0.2642348E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.64065E-03    rms(broyden)= 0.63588E-03
  rms(prec ) = 0.71340E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537208
  -Hartree energ DENC   =       -27.44122407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255039
  PAW double counting   =        23.34248483      -23.39387452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144822
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245308 eV

  energy without entropy =       -6.77245308  energy(sigma->0) =       -6.77245308


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7161888E-06  (-0.6678757E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537208
  -Hartree energ DENC   =       -27.44120889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254813
  PAW double counting   =        23.34246867      -23.39385813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245380 eV

  energy without entropy =       -6.77245380  energy(sigma->0) =       -6.77245380


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3821     alpha+bet : -0.0552

 val. band max:      -10.3057310448   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700854014   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1356456434
 Fermi energy:       -10.2277982179

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1701      0.00000
      3       0.3802      0.00000
      4       0.9531      0.00000
      5       0.9578      0.00000
      6       1.3544      0.00000
      7       1.3666      0.00000
      8       1.3861      0.00000
      9       1.9218      0.00000
     10       2.2564      0.00000
     11       2.2760      0.00000
     12       2.7098      0.00000
     13       2.7203      0.00000
     14       2.7440      0.00000
     15       2.8457      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
 -2.342  -4.036   0.001  -0.005  -0.007
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.007  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.048   0.200   0.310
 -0.410   0.058   0.007  -0.028  -0.044
 -0.048   0.007   0.001  -0.003  -0.005
  0.200  -0.028  -0.003   0.014   0.021
  0.310  -0.044  -0.005   0.021   0.033


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


    CHARGE:  cpu time      0.1398: real time      0.1398
    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      0.0973: 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      10.61915    -2.41675     2.84297    -2.04282    -1.32011     8.58565
  Hartree     9.96082     8.43187     9.04854    -0.23529    -0.15203     0.98870
  E(xc)      -5.82557    -5.97486    -5.91495    -0.02351    -0.01515     0.09855
  Local     -24.96490   -15.74658   -19.46566     1.43622     0.92808    -6.03586
  n-local    -6.01439    -5.37225    -5.63135     0.10113     0.06534    -0.42495
  augment     0.22855     0.27670     0.25724     0.00759     0.00489    -0.03190
  Kinetic    15.95226    20.76492    18.82392     0.75780     0.48959    -3.18433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03433    -0.02721    -0.02955     0.00112     0.00061    -0.00413
  in kB      -0.05501    -0.04360    -0.04735     0.00179     0.00098    -0.00662
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.041       0.001       0.002      -0.010

 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 -.263E+01 0.110E+02   -.213E+02 0.327E+01 -.138E+02   0.421E+01 -.648E+00 0.272E+01   0.525E-04 -.912E-05 -.100E-03
   -.171E+02 0.263E+01 -.110E+02   0.213E+02 -.327E+01 0.138E+02   -.421E+01 0.648E+00 -.272E+01   -.525E-04 0.912E-05 0.100E-03
 -----------------------------------------------------------------------------------------------
   0.400E-09 -.248E-09 0.203E-09   0.000E+00 0.000E+00 0.000E+00   0.567E-10 -.569E-10 0.261E-10   -.452E-09 0.218E-09 -.243E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68763      5.04803      4.79815         0.002948     -0.000494      0.000794
      5.31237      4.95197      5.20185        -0.002948      0.000494     -0.000794
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245380 eV

  energy  without entropy=       -6.77245380  energy(sigma->0) =       -6.77245380
 d Force =-0.2424490E-05[-0.474E-05,-0.112E-06]  d Energy =-0.4863839E-06-0.194E-05
 d Force =-0.1620699E-05[ 0.423E-03,-0.426E-03]  d Ewald  =-0.1620738E-05 0.390E-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  =        -6.772454  see above
  kinetic energy EKIN   =         0.002786
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.33 K)
  nose potential ES     =        -0.019122
  nose kinetic   EPS    =         0.017692
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771098 eV

  maximum distance moved by ions :      0.27E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 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      0.0106
     LOOP+:  cpu time      1.1519: real time      1.1534


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0266: real time      0.0266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1103
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3511: real time      0.3513

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1920133E-05  (-0.3084295E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.67425E-03    rms(broyden)= 0.66829E-03
  rms(prec ) = 0.76518E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537394
  -Hartree energ DENC   =       -27.44123901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255323
  PAW double counting   =        23.34239254      -23.39378233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245116 eV

  energy without entropy =       -6.77245116  energy(sigma->0) =       -6.77245116


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9820058E-06  (-0.7238750E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537394
  -Hartree energ DENC   =       -27.44120360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254860
  PAW double counting   =        23.34217458      -23.39356419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146790
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245215 eV

  energy without entropy =       -6.77245215  energy(sigma->0) =       -6.77245215


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3816     alpha+bet : -0.0552

 val. band max:      -10.3057339490   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696942170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1360397320
 Fermi energy:       -10.2278001073

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1697      0.00000
      3       0.3809      0.00000
      4       0.9533      0.00000
      5       0.9575      0.00000
      6       1.3529      0.00000
      7       1.3694      0.00000
      8       1.3861      0.00000
      9       1.9234      0.00000
     10       2.2566      0.00000
     11       2.2762      0.00000
     12       2.7113      0.00000
     13       2.7205      0.00000
     14       2.7443      0.00000
     15       2.8467      0.00000
     16       2.8662      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
 -2.342  -4.036   0.001  -0.005  -0.008
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.008  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.048   0.198   0.312
 -0.410   0.058   0.007  -0.028  -0.044
 -0.048   0.007   0.001  -0.003  -0.005
  0.198  -0.028  -0.003   0.013   0.021
  0.312  -0.044  -0.005   0.021   0.033


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


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0844: real time      0.0844
    FORHAR:  cpu time      0.0120: real time      0.0120
    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      10.74104    -2.41389     2.71823    -2.06141    -1.31116     8.52772
  Hartree     9.97516     8.43222     9.03387    -0.23743    -0.15100     0.98202
  E(xc)      -5.82417    -5.97483    -5.91639    -0.02372    -0.01505     0.09788
  Local     -25.05114   -15.74862   -19.37740     1.44929     0.92178    -5.99512
  n-local    -6.02039    -5.37239    -5.62521     0.10205     0.06489    -0.42208
  augment     0.22810     0.27669     0.25771     0.00766     0.00486    -0.03169
  Kinetic    15.90716    20.76386    18.87012     0.76470     0.48626    -3.16278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03451    -0.02722    -0.02934     0.00114     0.00059    -0.00404
  in kB      -0.05530    -0.04361    -0.04700     0.00182     0.00095    -0.00648
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.053      -0.044      -0.040       0.001       0.002      -0.011

 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 0.109E+02   -.214E+02 0.329E+01 -.136E+02   0.423E+01 -.651E+00 0.269E+01   0.613E-04 -.109E-04 -.127E-03
   -.172E+02 0.264E+01 -.109E+02   0.214E+02 -.329E+01 0.136E+02   -.423E+01 0.651E+00 -.269E+01   -.613E-04 0.109E-04 0.127E-03
 -----------------------------------------------------------------------------------------------
   0.144E-09 -.238E-09 0.110E-09   0.000E+00 0.000E+00 0.000E+00   0.428E-10 -.597E-10 0.124E-10   -.206E-09 0.170E-09 -.174E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68621      5.04824      4.80042         0.002998     -0.000507      0.000724
      5.31379      4.95176      5.19958        -0.002998      0.000507     -0.000724
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245215 eV

  energy  without entropy=       -6.77245215  energy(sigma->0) =       -6.77245215
 d Force =-0.5227949E-05[-0.546E-05,-0.499E-05]  d Energy =-0.1654316E-05-0.357E-05
 d Force =-0.1855622E-05[ 0.491E-03,-0.494E-03]  d Ewald  =-0.1855675E-05 0.525E-10
 


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


    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  =        -6.772452  see above
  kinetic energy EKIN   =         0.003256
  kin. lattice  EKIN_LAT=         0.000000  (temperature   37.79 K)
  nose potential ES     =        -0.023189
  nose kinetic   EPS    =         0.021287
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771097 eV

  maximum distance moved by ions :      0.29E-03

      MLFF:  cpu time      0.0003: real time      0.0017
 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      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1454: real time      1.1478


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0480: 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      0.1088: real time      0.1088
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3495: real time      0.3497

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2622594E-05  (-0.3629074E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.73127E-03    rms(broyden)= 0.72483E-03
  rms(prec ) = 0.83176E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44125215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255613
  PAW double counting   =        23.34225387      -23.39364369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142505
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244854 eV

  energy without entropy =       -6.77244854  energy(sigma->0) =       -6.77244854


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    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
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1335354E-05  (-0.8966906E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.48405E-03    rms(broyden)= 0.48340E-03
  rms(prec ) = 0.56184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8134
  2.8134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44117680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254532
  PAW double counting   =        23.34203532      -23.39342472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244988 eV

  energy without entropy =       -6.77244988  energy(sigma->0) =       -6.77244988


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0265: real time      0.0266
       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      0.3306: real time      0.3307

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1994192E-05  (-0.7997636E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.46874E-04    rms(broyden)= 0.46423E-04
  rms(prec ) = 0.87939E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  1.0245  2.6848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44125507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255560
  PAW double counting   =        23.34214648      -23.39353636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142489
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245187 eV

  energy without entropy =       -6.77245187  energy(sigma->0) =       -6.77245187


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0481: 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      0.1256: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9058793E-06  (-0.1102656E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537593
  -Hartree energ DENC   =       -27.44124688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255397
  PAW double counting   =        23.34210734      -23.39349716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143240
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245278 eV

  energy without entropy =       -6.77245278  energy(sigma->0) =       -6.77245278


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3834     alpha+bet : -0.0552

 val. band max:      -10.3057162013   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715880373   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1341281639
 Fermi energy:       -10.2277932191

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1716      0.00000
      3       0.3810      0.00000
      4       0.9523      0.00000
      5       0.9561      0.00000
      6       1.3488      0.00000
      7       1.3686      0.00000
      8       1.3848      0.00000
      9       1.9236      0.00000
     10       2.2526      0.00000
     11       2.2737      0.00000
     12       2.7111      0.00000
     13       2.7193      0.00000
     14       2.7428      0.00000
     15       2.8443      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
 -2.342  -4.036   0.001  -0.005  -0.008
 -4.036  -6.870   0.002  -0.010  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.010  -0.001  -0.333   0.009
 -0.008  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.048   0.196   0.313
 -0.410   0.058   0.007  -0.028  -0.044
 -0.048   0.007   0.001  -0.003  -0.005
  0.196  -0.028  -0.003   0.013   0.021
  0.313  -0.044  -0.005   0.021   0.034


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


    CHARGE:  cpu time      0.1409: real time      0.1410
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      10.87232    -2.41081     2.58387    -2.08142    -1.30115     8.46289
  Hartree     9.99038     8.43257     9.01828    -0.23972    -0.14985     0.97462
  E(xc)      -5.82292    -5.97480    -5.91769    -0.02392    -0.01495     0.09725
  Local     -25.14369   -15.75078   -19.28266     1.46332     0.91476    -5.94966
  n-local    -6.02682    -5.37254    -5.61863     0.10303     0.06440    -0.41889
  augment     0.22761     0.27668     0.25822     0.00773     0.00482    -0.03145
  Kinetic    15.85926    20.76272    18.91909     0.77204     0.48259    -3.13900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03411    -0.02723    -0.02978     0.00108     0.00062    -0.00424
  in kB      -0.05466    -0.04363    -0.04771     0.00172     0.00099    -0.00679
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.052      -0.044      -0.040       0.001       0.002      -0.012

 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 -.265E+01 0.108E+02   -.215E+02 0.330E+01 -.134E+02   0.425E+01 -.654E+00 0.266E+01   0.188E-05 -.148E-05 -.435E-05
   -.172E+02 0.265E+01 -.108E+02   0.215E+02 -.330E+01 0.134E+02   -.425E+01 0.654E+00 -.266E+01   -.188E-05 0.148E-05 0.435E-05
 -----------------------------------------------------------------------------------------------
   0.307E-10 0.182E-10 0.203E-10   0.000E+00 0.000E+00 0.000E+00   -.939E-12 0.137E-10 0.491E-11   -.219E-10 -.213E-10 -.190E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68468      5.04848      4.80289         0.002519     -0.000434      0.001495
      5.31532      4.95152      5.19711        -0.002519      0.000434     -0.001495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245278 eV

  energy  without entropy=       -6.77245278  energy(sigma->0) =       -6.77245278
 d Force =-0.3142227E-05[-0.486E-06,-0.580E-05]  d Energy = 0.6308249E-06-0.377E-05
 d Force =-0.2001854E-05[ 0.578E-03,-0.582E-03]  d Ewald  =-0.1992076E-05-0.978E-08
 


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


    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  =        -6.772453  see above
  kinetic energy EKIN   =         0.003864
  kin. lattice  EKIN_LAT=         0.000000  (temperature   44.84 K)
  nose potential ES     =        -0.027627
  nose kinetic   EPS    =         0.025120
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771095 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      0.0925: real time      0.0925
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0107
     LOOP+:  cpu time      1.8152: real time      1.8171


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    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      0.1078: real time      0.1078
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3481

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2285901E-05  (-0.4313520E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.81946E-03    rms(broyden)= 0.81339E-03
  rms(prec ) = 0.91291E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537817
  -Hartree energ DENC   =       -27.44122807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255161
  PAW double counting   =        23.34201504      -23.39340475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144802
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244958 eV

  energy without entropy =       -6.77244958  energy(sigma->0) =       -6.77244958


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: 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
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3310: real time      0.3311

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1324483E-05  (-0.1069925E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.54115E-03    rms(broyden)= 0.54051E-03
  rms(prec ) = 0.61175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8042
  2.8042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537817
  -Hartree energ DENC   =       -27.44120956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254854
  PAW double counting   =        23.34209361      -23.39348294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245091 eV

  energy without entropy =       -6.77245091  energy(sigma->0) =       -6.77245091


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    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      0.1111: real time      0.1111
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3357: real time      0.3358

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2099483E-05  (-0.8625811E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.46793E-04    rms(broyden)= 0.46295E-04
  rms(prec ) = 0.79466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8489
  1.0336  2.6642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537817
  -Hartree energ DENC   =       -27.44123368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255136
  PAW double counting   =        23.34198244      -23.39337223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245301 eV

  energy without entropy =       -6.77245301  energy(sigma->0) =       -6.77245301


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    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      0.1255: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6535909E-06  (-0.8136460E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537817
  -Hartree energ DENC   =       -27.44123213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255082
  PAW double counting   =        23.34195916      -23.39334893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144719
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245366 eV

  energy without entropy =       -6.77245366  energy(sigma->0) =       -6.77245366


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3822     alpha+bet : -0.0552

 val. band max:      -10.3057235933   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702948014   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1354287918
 Fermi energy:       -10.2277922276

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1703      0.00000
      3       0.3808      0.00000
      4       0.9529      0.00000
      5       0.9567      0.00000
      6       1.3520      0.00000
      7       1.3688      0.00000
      8       1.3858      0.00000
      9       1.9238      0.00000
     10       2.2548      0.00000
     11       2.2755      0.00000
     12       2.7112      0.00000
     13       2.7202      0.00000
     14       2.7432      0.00000
     15       2.8463      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
 -2.342  -4.036   0.001  -0.005  -0.008
 -4.036  -6.870   0.002  -0.009  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.009  -0.001  -0.333   0.009
 -0.008  -0.015  -0.002   0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.048   0.193   0.315
 -0.410   0.058   0.007  -0.027  -0.044
 -0.048   0.007   0.001  -0.003  -0.005
  0.193  -0.027  -0.003   0.013   0.021
  0.315  -0.044  -0.005   0.021   0.034


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


    CHARGE:  cpu time      0.1392: real time      0.1393
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0987: real time      0.0987
    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      11.01471    -2.40747     2.43813    -2.10312    -1.28984     8.38965
  Hartree    10.00708     8.43296     9.00119    -0.24221    -0.14855     0.96619
  E(xc)      -5.82128    -5.97476    -5.91935    -0.02417    -0.01482     0.09641
  Local     -25.24438   -15.75314   -19.17962     1.47857     0.90681    -5.89817
  n-local    -6.03384    -5.37271    -5.61145     0.10411     0.06384    -0.41527
  augment     0.22707     0.27666     0.25877     0.00781     0.00478    -0.03118
  Kinetic    15.80671    20.76149    18.97287     0.78009     0.47839    -3.11184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03418    -0.02723    -0.02971     0.00108     0.00062    -0.00421
  in kB      -0.05476    -0.04362    -0.04760     0.00173     0.00099    -0.00675
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.051      -0.044      -0.038       0.001       0.002      -0.013

 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 -.266E+01 0.106E+02   -.216E+02 0.332E+01 -.132E+02   0.428E+01 -.657E+00 0.262E+01   0.224E-05 -.139E-05 -.104E-04
   -.173E+02 0.266E+01 -.106E+02   0.216E+02 -.332E+01 0.132E+02   -.428E+01 0.657E+00 -.262E+01   -.224E-05 0.139E-05 0.104E-04
 -----------------------------------------------------------------------------------------------
   -.801E-10 0.143E-10 -.390E-10   0.000E+00 0.000E+00 0.000E+00   -.143E-11 0.868E-11 -.440E-11   0.623E-10 -.116E-10 0.295E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68304      5.04873      4.80561         0.002550     -0.000439      0.001461
      5.31696      4.95127      5.19439        -0.002550      0.000439     -0.001461
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245366 eV

  energy  without entropy=       -6.77245366  energy(sigma->0) =       -6.77245366
 d Force =-0.5219849E-06[-0.666E-06,-0.378E-06]  d Energy = 0.8857762E-06-0.141E-05
 d Force =-0.2243297E-05[ 0.691E-03,-0.695E-03]  d Ewald  =-0.2243388E-05 0.903E-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  =        -6.772454  see above
  kinetic energy EKIN   =         0.004654
  kin. lattice  EKIN_LAT=         0.000000  (temperature   54.01 K)
  nose potential ES     =        -0.032427
  nose kinetic   EPS    =         0.029138
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771089 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      0.0839: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.8093: real time      1.8113


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1045: real time      0.1045
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4446582E-05  (-0.5230015E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.90557E-03    rms(broyden)= 0.89885E-03
  rms(prec ) = 0.10091E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538078
  -Hartree energ DENC   =       -27.44123341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255233
  PAW double counting   =        23.34190904      -23.39329880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244856 eV

  energy without entropy =       -6.77244856  energy(sigma->0) =       -6.77244856


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1581528E-05  (-0.1202852E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.59408E-03    rms(broyden)= 0.59340E-03
  rms(prec ) = 0.67171E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7879
  2.7879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538078
  -Hartree energ DENC   =       -27.44119272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254598
  PAW double counting   =        23.34196714      -23.39335638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148137
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245014 eV

  energy without entropy =       -6.77245014  energy(sigma->0) =       -6.77245014


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1039: real time      0.1040
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2152984E-05  (-0.1047594E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.49465E-04    rms(broyden)= 0.48915E-04
  rms(prec ) = 0.84779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8499
  1.0346  2.6652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538078
  -Hartree energ DENC   =       -27.44123858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255206
  PAW double counting   =        23.34192335      -23.39331320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245230 eV

  energy without entropy =       -6.77245230  energy(sigma->0) =       -6.77245230


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0510: 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      0.1259: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6713072E-06  (-0.9731380E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538078
  -Hartree energ DENC   =       -27.44123462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255114
  PAW double counting   =        23.34188810      -23.39327790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245297 eV

  energy without entropy =       -6.77245297  energy(sigma->0) =       -6.77245297


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3815     alpha+bet : -0.0552

 val. band max:      -10.3057234454   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697216041   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1360018413
 Fermi energy:       -10.2277881023

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1697      0.00000
      3       0.3811      0.00000
      4       0.9531      0.00000
      5       0.9566      0.00000
      6       1.3522      0.00000
      7       1.3704      0.00000
      8       1.3861      0.00000
      9       1.9251      0.00000
     10       2.2554      0.00000
     11       2.2761      0.00000
     12       2.7119      0.00000
     13       2.7204      0.00000
     14       2.7434      0.00000
     15       2.8472      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
 -2.342  -4.036   0.001  -0.005  -0.008
 -4.036  -6.870   0.002  -0.009  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.009  -0.001  -0.334   0.009
 -0.008  -0.015  -0.002   0.009  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.049   0.190   0.316
 -0.410   0.058   0.007  -0.027  -0.045
 -0.049   0.007   0.001  -0.003  -0.005
  0.190  -0.027  -0.003   0.012   0.021
  0.316  -0.045  -0.005   0.021   0.035


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    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      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      11.17004    -2.40383     2.27916    -2.12678    -1.27695     8.30620
  Hartree    10.02530     8.43338     8.98254    -0.24494    -0.14707     0.95657
  E(xc)      -5.81950    -5.97472    -5.92117    -0.02444    -0.01467     0.09545
  Local     -25.35423   -15.75572   -19.06720     1.49521     0.89775    -5.83950
  n-local    -6.04149    -5.37289    -5.60363     0.10528     0.06320    -0.41114
  augment     0.22649     0.27665     0.25937     0.00790     0.00474    -0.03087
  Kinetic    15.74936    20.76014    19.03157     0.78887     0.47361    -3.08088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03428    -0.02723    -0.02961     0.00109     0.00061    -0.00417
  in kB      -0.05492    -0.04362    -0.04744     0.00175     0.00098    -0.00667
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.051      -0.044      -0.035       0.001       0.002      -0.014

 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 -.268E+01 0.105E+02   -.217E+02 0.334E+01 -.130E+02   0.430E+01 -.661E+00 0.258E+01   0.398E-05 -.158E-05 -.122E-04
   -.174E+02 0.268E+01 -.105E+02   0.217E+02 -.334E+01 0.130E+02   -.430E+01 0.661E+00 -.258E+01   -.398E-05 0.158E-05 0.122E-04
 -----------------------------------------------------------------------------------------------
   -.118E-09 0.136E-10 -.686E-10   0.000E+00 0.000E+00 0.000E+00   -.134E-10 -.293E-11 -.151E-10   0.906E-10 -.896E-11 0.543E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68125      5.04900      4.80862         0.002579     -0.000443      0.001428
      5.31875      4.95100      5.19138        -0.002579      0.000443     -0.001428
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245297 eV

  energy  without entropy=       -6.77245297  energy(sigma->0) =       -6.77245297
 d Force =-0.6990525E-06[-0.851E-06,-0.547E-06]  d Energy =-0.6943530E-06-0.470E-08
 d Force =-0.2606909E-05[ 0.838E-03,-0.843E-03]  d Ewald  =-0.2607037E-05 0.128E-09
 


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


    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  =        -6.772453  see above
  kinetic energy EKIN   =         0.005682
  kin. lattice  EKIN_LAT=         0.000000  (temperature   65.93 K)
  nose potential ES     =        -0.037576
  nose kinetic   EPS    =         0.033268
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771079 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      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7893: real time      1.7912


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1050: real time      0.1050
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3453: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5985691E-05  (-0.6424991E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.10048E-02    rms(broyden)= 0.99731E-03
  rms(prec ) = 0.11200E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538368
  -Hartree energ DENC   =       -27.44123415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255286
  PAW double counting   =        23.34181877      -23.39320853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244631 eV

  energy without entropy =       -6.77244631  energy(sigma->0) =       -6.77244631


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2135531E-05  (-0.1472443E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.65850E-03    rms(broyden)= 0.65775E-03
  rms(prec ) = 0.74455E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7809
  2.7809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538368
  -Hartree energ DENC   =       -27.44118170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254432
  PAW double counting   =        23.34196537      -23.39335445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244845 eV

  energy without entropy =       -6.77244845  energy(sigma->0) =       -6.77244845


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2482761E-05  (-0.1278471E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.53438E-04    rms(broyden)= 0.52818E-04
  rms(prec ) = 0.92800E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8495
  1.0324  2.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538368
  -Hartree energ DENC   =       -27.44123764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255210
  PAW double counting   =        23.34191886      -23.39330873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144563
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245093 eV

  energy without entropy =       -6.77245093  energy(sigma->0) =       -6.77245093


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    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) :-0.7628128E-06  (-0.1143498E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538368
  -Hartree energ DENC   =       -27.44123526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255138
  PAW double counting   =        23.34187466      -23.39326448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144809
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245169 eV

  energy without entropy =       -6.77245169  energy(sigma->0) =       -6.77245169


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3818     alpha+bet : -0.0552

 val. band max:      -10.3057240467   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700492519   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1356747947
 Fermi energy:       -10.2277905849

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1700      0.00000
      3       0.3813      0.00000
      4       0.9528      0.00000
      5       0.9561      0.00000
      6       1.3510      0.00000
      7       1.3708      0.00000
      8       1.3858      0.00000
      9       1.9259      0.00000
     10       2.2544      0.00000
     11       2.2756      0.00000
     12       2.7123      0.00000
     13       2.7199      0.00000
     14       2.7433      0.00000
     15       2.8467      0.00000
     16       2.8661      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
 -2.342  -4.036   0.001  -0.005  -0.008
 -4.036  -6.870   0.002  -0.009  -0.015
  0.001   0.002  -0.338  -0.001  -0.002
 -0.005  -0.009  -0.001  -0.334   0.009
 -0.008  -0.015  -0.002   0.009  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.049   0.187   0.318
 -0.410   0.058   0.007  -0.026  -0.045
 -0.049   0.007   0.001  -0.003  -0.005
  0.187  -0.026  -0.003   0.012   0.020
  0.318  -0.045  -0.005   0.020   0.035


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


    CHARGE:  cpu time      0.1359: real time      0.1361
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0852: real time      0.0852
    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      11.34037    -2.39984     2.10485    -2.15272    -1.26214     8.21031
  Hartree    10.04528     8.43385     8.96210    -0.24793    -0.14536     0.94553
  E(xc)      -5.81756    -5.97468    -5.92316    -0.02474    -0.01450     0.09435
  Local     -25.47467   -15.75854   -18.94394     1.51345     0.88734    -5.77208
  n-local    -6.04988    -5.37308    -5.59504     0.10656     0.06247    -0.40640
  augment     0.22584     0.27664     0.26003     0.00799     0.00469    -0.03051
  Kinetic    15.68648    20.75867    19.09592     0.79849     0.46812    -3.04530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03439    -0.02723    -0.02950     0.00111     0.00061    -0.00411
  in kB      -0.05510    -0.04363    -0.04727     0.00177     0.00097    -0.00658
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.050      -0.044      -0.032       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
 -----------------------------------------------------------------------------------------------
   0.175E+02 -.269E+01 0.103E+02   -.219E+02 0.336E+01 -.128E+02   0.433E+01 -.665E+00 0.254E+01   0.416E-05 -.166E-05 -.141E-04
   -.175E+02 0.269E+01 -.103E+02   0.219E+02 -.336E+01 0.128E+02   -.433E+01 0.665E+00 -.254E+01   -.416E-05 0.166E-05 0.141E-04
 -----------------------------------------------------------------------------------------------
   -.597E-10 0.681E-11 -.342E-10   0.000E+00 0.000E+00 0.000E+00   -.836E-11 -.205E-11 0.585E-11   0.448E-10 -.434E-11 0.272E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67931      5.04930      4.81198         0.002611     -0.000445      0.001391
      5.32069      4.95070      5.18802        -0.002611      0.000445     -0.001391
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245169 eV

  energy  without entropy=       -6.77245169  energy(sigma->0) =       -6.77245169
 d Force =-0.9031868E-06[-0.109E-05,-0.715E-06]  d Energy =-0.1275893E-05 0.373E-06
 d Force =-0.2900468E-05[ 0.103E-02,-0.104E-02]  d Ewald  =-0.2900638E-05 0.170E-09
 


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


    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  =        -6.772452  see above
  kinetic energy EKIN   =         0.007026
  kin. lattice  EKIN_LAT=         0.000000  (temperature   81.53 K)
  nose potential ES     =        -0.043056
  nose kinetic   EPS    =         0.037417
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771065 eV

  maximum distance moved by ions :      0.43E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 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      1.7897: real time      1.7918


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7724640E-05  (-0.7991979E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.11204E-02    rms(broyden)= 0.11121E-02
  rms(prec ) = 0.12491E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538700
  -Hartree energ DENC   =       -27.44123809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255414
  PAW double counting   =        23.34178096      -23.39317074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144291
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244320 eV

  energy without entropy =       -6.77244320  energy(sigma->0) =       -6.77244320


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    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
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2772391E-05  (-0.1849255E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.73476E-03    rms(broyden)= 0.73392E-03
  rms(prec ) = 0.83069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7798
  2.7798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538700
  -Hartree energ DENC   =       -27.44117389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254344
  PAW double counting   =        23.34200568      -23.39339464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149999
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244598 eV

  energy without entropy =       -6.77244598  energy(sigma->0) =       -6.77244598


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0918: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time      0.3209: real time      0.3210

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3104030E-05  (-0.1586388E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.59099E-04    rms(broyden)= 0.58399E-04
  rms(prec ) = 0.10289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8492
  1.0313  2.6671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538700
  -Hartree energ DENC   =       -27.44123834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255254
  PAW double counting   =        23.34199780      -23.39338768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144683
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244908 eV

  energy without entropy =       -6.77244908  energy(sigma->0) =       -6.77244908


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8935766E-06  (-0.1372602E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538700
  -Hartree energ DENC   =       -27.44123690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255188
  PAW double counting   =        23.34194164      -23.39333148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144854
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244997 eV

  energy without entropy =       -6.77244997  energy(sigma->0) =       -6.77244997


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3825     alpha+bet : -0.0552

 val. band max:      -10.3057242702   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707097946   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1350144756
 Fermi energy:       -10.2277945816

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1707      0.00000
      3       0.3815      0.00000
      4       0.9524      0.00000
      5       0.9556      0.00000
      6       1.3493      0.00000
      7       1.3707      0.00000
      8       1.3852      0.00000
      9       1.9263      0.00000
     10       2.2529      0.00000
     11       2.2747      0.00000
     12       2.7126      0.00000
     13       2.7189      0.00000
     14       2.7432      0.00000
     15       2.8456      0.00000
     16       2.8655      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.002  -0.009  -0.016
  0.001   0.002  -0.338  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.334   0.008
 -0.008  -0.016  -0.002   0.008  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.049   0.183   0.320
 -0.410   0.058   0.007  -0.026  -0.045
 -0.049   0.007   0.001  -0.003  -0.005
  0.183  -0.026  -0.003   0.012   0.020
  0.320  -0.045  -0.005   0.020   0.035


------------------------ 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      0.0833: real time      0.0833
    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      11.52795    -2.39545     1.91288    -2.18128    -1.24498     8.09918
  Hartree    10.06728     8.43437     8.93958    -0.25122    -0.14338     0.93273
  E(xc)      -5.81541    -5.97463    -5.92536    -0.02506    -0.01431     0.09307
  Local     -25.60733   -15.76165   -18.80819     1.53352     0.87527    -5.69396
  n-local    -6.05912    -5.37330    -5.58559     0.10798     0.06162    -0.40090
  augment     0.22513     0.27662     0.26073     0.00809     0.00463    -0.03010
  Kinetic    15.61723    20.75705    19.16681     0.80909     0.46175    -3.00407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03452    -0.02723    -0.02940     0.00112     0.00060    -0.00404
  in kB      -0.05531    -0.04363    -0.04710     0.00180     0.00096    -0.00647
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.049      -0.043      -0.028       0.001       0.003      -0.017

 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 -.271E+01 0.101E+02   -.220E+02 0.338E+01 -.126E+02   0.435E+01 -.669E+00 0.249E+01   0.429E-05 -.178E-05 -.163E-04
   -.176E+02 0.271E+01 -.101E+02   0.220E+02 -.338E+01 0.126E+02   -.435E+01 0.669E+00 -.249E+01   -.429E-05 0.178E-05 0.163E-04
 -----------------------------------------------------------------------------------------------
   -.537E-10 0.736E-11 -.300E-10   0.000E+00 0.000E+00 0.000E+00   -.110E-10 0.830E-11 0.402E-11   0.404E-10 -.522E-11 0.240E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67718      5.04962      4.81575         0.002649     -0.000443      0.001347
      5.32282      4.95038      5.18425        -0.002649      0.000443     -0.001347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244997 eV

  energy  without entropy=       -6.77244997  energy(sigma->0) =       -6.77244997
 d Force =-0.1176753E-05[-0.142E-05,-0.933E-06]  d Energy =-0.1717455E-05 0.541E-06
 d Force =-0.3321507E-05[ 0.128E-02,-0.129E-02]  d Ewald  =-0.3321748E-05 0.241E-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  =        -6.772450  see above
  kinetic energy EKIN   =         0.008793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  102.04 K)
  nose potential ES     =        -0.048846
  nose kinetic   EPS    =         0.041456
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771046 eV

  maximum distance moved by ions :      0.49E-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      1.7811: real time      1.7827


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9979736E-05  (-0.1005628E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418898 magnetization 

 Broyden mixing:
  rms(total) = 0.12568E-02    rms(broyden)= 0.12476E-02
  rms(prec ) = 0.14012E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44124247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255575
  PAW double counting   =        23.34182215      -23.39321195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143991
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243910 eV

  energy without entropy =       -6.77243910  energy(sigma->0) =       -6.77243910


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0978: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3264: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3658597E-05  (-0.2335104E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.82434E-03    rms(broyden)= 0.82340E-03
  rms(prec ) = 0.93187E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7784
  2.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44116097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254217
  PAW double counting   =        23.34213014      -23.39351892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244276 eV

  energy without entropy =       -6.77244276  energy(sigma->0) =       -6.77244276


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3903284E-05  (-0.1992662E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.65920E-04    rms(broyden)= 0.65130E-04
  rms(prec ) = 0.11490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8490
  1.0306  2.6673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44124229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255358
  PAW double counting   =        23.34220334      -23.39359326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244666 eV

  energy without entropy =       -6.77244666  energy(sigma->0) =       -6.77244666


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0484: 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      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1064237E-05  (-0.1680984E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.38636E-04    rms(broyden)= 0.38574E-04
  rms(prec ) = 0.86999E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2096
  1.0120  3.1297  2.4870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44124031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255275
  PAW double counting   =        23.34212867      -23.39351853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144764
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244773 eV

  energy without entropy =       -6.77244773  energy(sigma->0) =       -6.77244773


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




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2196183E-05  (-0.1036074E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.11710E-04    rms(broyden)= 0.11699E-04
  rms(prec ) = 0.36262E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0735
  3.3723  2.6587  0.9978  1.2650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44123717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255117
  PAW double counting   =        23.34197441      -23.39336423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145145
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244992 eV

  energy without entropy =       -6.77244992  energy(sigma->0) =       -6.77244992


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




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.0997: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      0.3286: real time      0.3287

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1726108E-05  (-0.5204765E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.11659E-04    rms(broyden)= 0.11658E-04
  rms(prec ) = 0.22145E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4360
  4.6868  2.9647  2.5588  1.0130  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44122834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254887
  PAW double counting   =        23.34197837      -23.39336815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145973
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245165 eV

  energy without entropy =       -6.77245165  energy(sigma->0) =       -6.77245165


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




--------------------------------------- Iteration     75(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1029: real time      0.1029
    MIXING:  cpu time      0.1007: real time      0.1007
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1014262E-05  (-0.2817828E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.42683E-05    rms(broyden)= 0.42682E-05
  rms(prec ) = 0.94428E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9238
  6.6950  1.0053  0.9838  3.6041  2.7192  2.5352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44122082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254719
  PAW double counting   =        23.34202146      -23.39341125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146658
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245266 eV

  energy without entropy =       -6.77245266  energy(sigma->0) =       -6.77245266


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




--------------------------------------- Iteration     75(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1300: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4507054E-06  (-0.1543121E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539091
  -Hartree energ DENC   =       -27.44121790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254656
  PAW double counting   =        23.34199084      -23.39338063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245311 eV

  energy without entropy =       -6.77245311  energy(sigma->0) =       -6.77245311


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3761     alpha+bet : -0.0552

 val. band max:      -10.3057346619   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1643664520   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1413682099
 Fermi energy:       -10.2277535943

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1644      0.00000
      3       0.3786      0.00000
      4       0.9553      0.00000
      5       0.9632      0.00000
      6       1.3656      0.00000
      7       1.3713      0.00000
      8       1.3901      0.00000
      9       1.9180      0.00000
     10       2.2748      0.00000
     11       2.2858      0.00000
     12       2.7060      0.00000
     13       2.7201      0.00000
     14       2.7559      0.00000
     15       2.8525      0.00000
     16       2.8742      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.002  -0.009  -0.016
  0.001   0.002  -0.338  -0.001  -0.002
 -0.004  -0.009  -0.001  -0.334   0.008
 -0.008  -0.016  -0.002   0.008  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.050   0.179   0.323
 -0.410   0.058   0.007  -0.025  -0.046
 -0.050   0.007   0.001  -0.003  -0.006
  0.179  -0.025  -0.003   0.011   0.020
  0.323  -0.046  -0.006   0.020   0.036


------------------------ 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      0.0131: 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      0.1011: real time      0.1011
    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      11.73528    -2.39059     1.70071    -2.21283    -1.22494     7.96936
  Hartree    10.09155     8.43493     8.91474    -0.25485    -0.14108     0.91780
  E(xc)      -5.81303    -5.97457    -5.92778    -0.02543    -0.01408     0.09158
  Local     -25.75387   -15.76507   -18.65821     1.55570     0.86119    -5.60272
  n-local    -6.06933    -5.37354    -5.57514     0.10954     0.06062    -0.39448
  augment     0.22435     0.27661     0.26150     0.00821     0.00456    -0.02961
  Kinetic    15.54083    20.75526    19.24497     0.82077     0.45433    -2.95601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03449    -0.02723    -0.02947     0.00112     0.00060    -0.00407
  in kB      -0.05526    -0.04362    -0.04722     0.00179     0.00096    -0.00652
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.048      -0.043      -0.023       0.001       0.003      -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
 -----------------------------------------------------------------------------------------------
   0.178E+02 -.273E+01 0.984E+01   -.222E+02 0.341E+01 -.123E+02   0.439E+01 -.674E+00 0.243E+01   0.584E-06 -.209E-06 -.174E-05
   -.178E+02 0.273E+01 -.984E+01   0.222E+02 -.341E+01 0.123E+02   -.439E+01 0.674E+00 -.243E+01   -.584E-06 0.209E-06 0.174E-05
 -----------------------------------------------------------------------------------------------
   0.121E-10 -.189E-11 0.687E-11   0.000E+00 0.000E+00 0.000E+00   0.125E-11 0.536E-11 0.153E-11   -.132E-10 0.201E-11 -.708E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67484      5.04998      4.82001         0.002685     -0.000432      0.001302
      5.32516      4.95002      5.17999        -0.002685      0.000432     -0.001302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245311 eV

  energy  without entropy=       -6.77245311  energy(sigma->0) =       -6.77245311
 d Force =-0.1506622E-05[-0.178E-05,-0.123E-05]  d Energy = 0.3140065E-05-0.465E-05
 d Force =-0.3906688E-05[ 0.161E-02,-0.162E-02]  d Ewald  =-0.3907050E-05 0.362E-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  =        -6.772453  see above
  kinetic energy EKIN   =         0.011125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  129.10 K)
  nose potential ES     =        -0.054915
  nose kinetic   EPS    =         0.045218
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771026 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.395 BETA=-1.423
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      3.1139: real time      3.1163


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0486: real time      0.0486
     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      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3493: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1230952E-04  (-0.1795732E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.26402E-04    rms(broyden)= 0.26354E-04
  rms(prec ) = 0.82643E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539536
  -Hartree energ DENC   =       -27.44117107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254839
  PAW double counting   =        23.34234977      -23.39373953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150970
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244035 eV

  energy without entropy =       -6.77244035  energy(sigma->0) =       -6.77244035


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0489: 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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1980220E-05  (-0.5341441E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.19632E-04    rms(broyden)= 0.19629E-04
  rms(prec ) = 0.70617E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
  1.5484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539536
  -Hartree energ DENC   =       -27.44124232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255735
  PAW double counting   =        23.34243437      -23.39382444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244233 eV

  energy without entropy =       -6.77244233  energy(sigma->0) =       -6.77244233


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3270: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4773676E-05  (-0.1179188E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.95517E-05    rms(broyden)= 0.95514E-05
  rms(prec ) = 0.40080E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2441
  1.0233  3.4649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539536
  -Hartree energ DENC   =       -27.44122918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255117
  PAW double counting   =        23.34228753      -23.39367735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244711 eV

  energy without entropy =       -6.77244711  energy(sigma->0) =       -6.77244711


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    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      0.1049: real time      0.1049
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      0.3331: real time      0.3332

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2962531E-05  (-0.1252223E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.91626E-05    rms(broyden)= 0.91626E-05
  rms(prec ) = 0.18506E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5217
  6.7345  1.0122  2.8186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539536
  -Hartree energ DENC   =       -27.44121944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254700
  PAW double counting   =        23.34221921      -23.39360888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146975
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245007 eV

  energy without entropy =       -6.77245007  energy(sigma->0) =       -6.77245007


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




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8940495E-06  (-0.2459341E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539536
  -Hartree energ DENC   =       -27.44123192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254845
  PAW double counting   =        23.34235631      -23.39374621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245096 eV

  energy without entropy =       -6.77245096  energy(sigma->0) =       -6.77245096


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3791     alpha+bet : -0.0552

 val. band max:      -10.3057296892   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664884857   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1392412035
 Fermi energy:       -10.2277071028

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1665      0.00000
      3       0.3813      0.00000
      4       0.9542      0.00000
      5       0.9567      0.00000
      6       1.3411      0.00000
      7       1.3853      0.00000
      8       1.3906      0.00000
      9       1.9159      0.00000
     10       2.2767      0.00000
     11       2.2816      0.00000
     12       2.7118      0.00000
     13       2.7208      0.00000
     14       2.7457      0.00000
     15       2.8356      0.00000
     16       2.8812      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.002  -0.008  -0.016
  0.001   0.002  -0.338  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.334   0.008
 -0.008  -0.016  -0.002   0.008  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.050   0.174   0.325
 -0.410   0.058   0.007  -0.025  -0.046
 -0.050   0.007   0.001  -0.003  -0.006
  0.174  -0.025  -0.003   0.010   0.019
  0.325  -0.046  -0.006   0.019   0.036


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


    CHARGE:  cpu time      0.1395: real time      0.1395
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0844: real time      0.0845
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0992: 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      11.96493    -2.38522     1.46568    -2.24778    -1.20136     7.81654
  Hartree    10.11848     8.43556     8.88717    -0.25887    -0.13836     0.90020
  E(xc)      -5.81041    -5.97451    -5.93047    -0.02583    -0.01380     0.08982
  Local     -25.91626   -15.76887   -18.49201     1.58027     0.84461    -5.49528
  n-local    -6.08064    -5.37380    -5.56357     0.11127     0.05945    -0.38691
  augment     0.22348     0.27660     0.26235     0.00835     0.00446    -0.02905
  Kinetic    15.45605    20.75327    19.33172     0.83374     0.44558    -2.89931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03463    -0.02723    -0.02937     0.00115     0.00058    -0.00399
  in kB      -0.05549    -0.04363    -0.04706     0.00184     0.00093    -0.00639
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.047      -0.043      -0.016       0.001       0.003      -0.023

 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 0.958E+01   -.223E+02 0.343E+01 -.119E+02   0.442E+01 -.679E+00 0.236E+01   0.348E-05 -.278E-06 0.249E-05
   -.179E+02 0.275E+01 -.958E+01   0.223E+02 -.343E+01 0.119E+02   -.442E+01 0.679E+00 -.236E+01   -.348E-05 0.278E-06 -.249E-05
 -----------------------------------------------------------------------------------------------
   -.264E-10 0.345E-11 -.120E-10   0.000E+00 0.000E+00 0.000E+00   0.972E-11 0.581E-11 -.861E-11   0.309E-10 -.414E-11 0.114E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67227      5.05037      4.82484         0.002735     -0.000414      0.001252
      5.32773      4.94963      5.17516        -0.002735      0.000414     -0.001252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245096 eV

  energy  without entropy=       -6.77245096  energy(sigma->0) =       -6.77245096
 d Force =-0.1912259E-05[-0.228E-05,-0.155E-05]  d Energy =-0.2149745E-05 0.237E-06
 d Force =-0.4450943E-05[ 0.205E-02,-0.206E-02]  d Ewald  =-0.4451459E-05 0.516E-09
 


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


    POTLOK:  cpu time      0.1388: 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  =        -6.772451  see above
  kinetic energy EKIN   =         0.014207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  164.86 K)
  nose potential ES     =        -0.061227
  nose kinetic   EPS    =         0.048478
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770993 eV

  maximum distance moved by ions :      0.62E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.412 BETA=-1.443
    WAVPRE:  cpu time      0.0869: real time      0.0869
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0099
     LOOP+:  cpu time      2.1401: real time      2.1423


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.0969: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3514: real time      0.3515

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6869939E-05  (-0.7244681E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.19715E-04    rms(broyden)= 0.19700E-04
  rms(prec ) = 0.50477E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540060
  -Hartree energ DENC   =       -27.44124648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255310
  PAW double counting   =        23.34281419      -23.39420399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144705
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244320 eV

  energy without entropy =       -6.77244320  energy(sigma->0) =       -6.77244320


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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
    CHARGE:  cpu time      0.1100: real time      0.1101
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3329: real time      0.3330

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1206487E-05  (-0.2572791E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.12925E-04    rms(broyden)= 0.12923E-04
  rms(prec ) = 0.40767E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  0.7579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540060
  -Hartree energ DENC   =       -27.44112940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253517
  PAW double counting   =        23.34262259      -23.39401183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244441 eV

  energy without entropy =       -6.77244441  energy(sigma->0) =       -6.77244441


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0354: real time      0.0354
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1349: real time      0.1350

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9924349E-06  (-0.6279777E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540060
  -Hartree energ DENC   =       -27.44117537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254153
  PAW double counting   =        23.34274453      -23.39413408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244540 eV

  energy without entropy =       -6.77244540  energy(sigma->0) =       -6.77244540


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3810     alpha+bet : -0.0552

 val. band max:      -10.3057545245   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689968378   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1367576867
 Fermi energy:       -10.2277552121

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1690      0.00000
      3       0.3828      0.00000
      4       0.9490      0.00000
      5       0.9553      0.00000
      6       1.3399      0.00000
      7       1.3807      0.00000
      8       1.3917      0.00000
      9       1.9334      0.00000
     10       2.2531      0.00000
     11       2.2754      0.00000
     12       2.7114      0.00000
     13       2.7184      0.00000
     14       2.7443      0.00000
     15       2.8434      0.00000
     16       2.8772      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.002  -0.008  -0.016
  0.001   0.002  -0.338  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.335   0.008
 -0.008  -0.016  -0.002   0.008  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.050   0.168   0.328
 -0.410   0.058   0.007  -0.024  -0.046
 -0.050   0.007   0.001  -0.003  -0.006
  0.168  -0.024  -0.003   0.010   0.019
  0.328  -0.046  -0.006   0.019   0.037


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


    CHARGE:  cpu time      0.1385: real time      0.1386
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      12.21948    -2.37927     1.20519    -2.28651    -1.17342     7.63541
  Hartree    10.14835     8.43627     8.85663    -0.26333    -0.13514     0.87933
  E(xc)      -5.80749    -5.97443    -5.93344    -0.02627    -0.01348     0.08774
  Local     -26.09629   -15.77309   -18.30781     1.60750     0.82496    -5.36794
  n-local    -6.09319    -5.37410    -5.55074     0.11319     0.05807    -0.37795
  augment     0.22253     0.27658     0.26330     0.00850     0.00435    -0.02838
  Kinetic    15.36208    20.75110    19.42794     0.84811     0.43522    -2.83212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03479    -0.02720    -0.02920     0.00118     0.00056    -0.00390
  in kB      -0.05574    -0.04358    -0.04678     0.00190     0.00089    -0.00625
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.045      -0.043      -0.006       0.000       0.004      -0.027

 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 0.927E+01   -.225E+02 0.346E+01 -.116E+02   0.446E+01 -.685E+00 0.229E+01   -.233E-04 0.294E-05 0.726E-05
   -.181E+02 0.278E+01 -.927E+01   0.225E+02 -.346E+01 0.116E+02   -.446E+01 0.685E+00 -.229E+01   0.233E-04 -.294E-05 -.726E-05
 -----------------------------------------------------------------------------------------------
   0.544E-10 -.119E-10 0.346E-10   0.000E+00 0.000E+00 0.000E+00   0.969E-11 -.151E-10 0.740E-11   -.408E-10 0.106E-10 -.278E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66944      5.05080      4.83037         0.002796     -0.000394      0.001225
      5.33056      4.94920      5.16963        -0.002796      0.000394     -0.001225
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244540 eV

  energy  without entropy=       -6.77244540  energy(sigma->0) =       -6.77244540
 d Force =-0.2299362E-05[-0.261E-05,-0.199E-05]  d Energy =-0.5565067E-05 0.327E-05
 d Force =-0.5239258E-05[ 0.263E-02,-0.264E-02]  d Ewald  =-0.5240039E-05 0.781E-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  =        -6.772445  see above
  kinetic energy EKIN   =         0.018277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.09 K)
  nose potential ES     =        -0.067729
  nose kinetic   EPS    =         0.050949
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770948 eV

  maximum distance moved by ions :      0.71E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.424 BETA=-1.459
    WAVPRE:  cpu time      0.0872: real time      0.0872
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0098
     LOOP+:  cpu time      1.4903: real time      1.4920


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0486: 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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0959: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3489

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2907355E-05  (-0.5193316E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.34054E-04    rms(broyden)= 0.34023E-04
  rms(prec ) = 0.58036E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540663
  -Hartree energ DENC   =       -27.44160230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260783
  PAW double counting   =        23.34450965      -23.39590206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61114769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244150 eV

  energy without entropy =       -6.77244150  energy(sigma->0) =       -6.77244150


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9170543E-06  (-0.3356252E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540663
  -Hartree energ DENC   =       -27.44139537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257609
  PAW double counting   =        23.34403379      -23.39542468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61132530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244242 eV

  energy without entropy =       -6.77244242  energy(sigma->0) =       -6.77244242


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3906     alpha+bet : -0.0552

 val. band max:      -10.3056626520   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1777495524   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1279130996
 Fermi energy:       -10.2277538058

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1777      0.00000
      3       0.3753      0.00000
      4       0.9495      0.00000
      5       0.9629      0.00000
      6       1.3408      0.00000
      7       1.3572      0.00000
      8       1.3799      0.00000
      9       1.9047      0.00000
     10       2.2445      0.00000
     11       2.2676      0.00000
     12       2.6945      0.00000
     13       2.7146      0.00000
     14       2.7532      0.00000
     15       2.8234      0.00000
     16       2.8620      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.002  -0.008  -0.016
  0.001   0.002  -0.338  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.335   0.008
 -0.008  -0.016  -0.002   0.008  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.051   0.162   0.331
 -0.410   0.058   0.007  -0.023  -0.047
 -0.051   0.007   0.001  -0.003  -0.006
  0.162  -0.023  -0.003   0.009   0.019
  0.331  -0.047  -0.006   0.019   0.038


------------------------ 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      0.0133: 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      0.0966: 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      12.50121    -2.37268     0.91688    -2.32937    -1.14012     7.41950
  Hartree    10.18134     8.43701     8.82279    -0.26826    -0.13131     0.85447
  E(xc)      -5.80430    -5.97439    -5.93678    -0.02677    -0.01310     0.08526
  Local     -26.29544   -15.77773   -18.10392     1.63762     0.80155    -5.21614
  n-local    -6.10704    -5.37441    -5.53652     0.11531     0.05642    -0.36726
  augment     0.22147     0.27656     0.26434     0.00866     0.00423    -0.02758
  Kinetic    15.25803    20.74857    19.53424     0.86399     0.42287    -2.75205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03499    -0.02734    -0.02923     0.00119     0.00054    -0.00380
  in kB      -0.05606    -0.04380    -0.04683     0.00190     0.00086    -0.00610
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.043      -0.044       0.006      -0.000       0.005      -0.032

 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 -.280E+01 0.893E+01   -.227E+02 0.349E+01 -.111E+02   0.450E+01 -.691E+00 0.220E+01   0.406E-04 -.801E-05 0.136E-04
   -.182E+02 0.280E+01 -.893E+01   0.227E+02 -.349E+01 0.111E+02   -.450E+01 0.691E+00 -.220E+01   -.406E-04 0.801E-05 -.136E-04
 -----------------------------------------------------------------------------------------------
   -.350E-09 0.671E-10 -.154E-09   0.000E+00 0.000E+00 0.000E+00   -.452E-10 0.184E-10 -.187E-10   0.264E-09 -.573E-10 0.145E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66634      5.05127      4.83669         0.002775     -0.000359      0.001137
      5.33366      4.94873      5.16331        -0.002775      0.000359     -0.001137
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244242 eV

  energy  without entropy=       -6.77244242  energy(sigma->0) =       -6.77244242
 d Force =-0.2674345E-05[-0.315E-05,-0.220E-05]  d Energy =-0.2982735E-05 0.308E-06
 d Force =-0.6032270E-05[ 0.339E-02,-0.340E-02]  d Ewald  =-0.6033420E-05 0.115E-08
 


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


    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  =        -6.772442  see above
  kinetic energy EKIN   =         0.023623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.13 K)
  nose potential ES     =        -0.074354
  nose kinetic   EPS    =         0.052275
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770898 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.431 BETA=-1.469
    WAVPRE:  cpu time      0.0854: real time      0.0855
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.1482: real time      1.1503


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1120
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3583: real time      0.3585

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4344879E-05  (-0.9063008E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418922 magnetization 

 Broyden mixing:
  rms(total) = 0.49991E-04    rms(broyden)= 0.49937E-04
  rms(prec ) = 0.82359E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541364
  -Hartree energ DENC   =       -27.44084362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249578
  PAW double counting   =        23.34378325      -23.39516995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61180268
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243716 eV

  energy without entropy =       -6.77243716  energy(sigma->0) =       -6.77243716


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    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
    CHARGE:  cpu time      0.1076: real time      0.1076
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3304

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1157027E-05  (-0.4665132E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16084E-04    rms(broyden)= 0.16074E-04
  rms(prec ) = 0.49308E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2082
  1.2082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541364
  -Hartree energ DENC   =       -27.44117985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254462
  PAW double counting   =        23.34451641      -23.39590539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151416
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243831 eV

  energy without entropy =       -6.77243831  energy(sigma->0) =       -6.77243831


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0309: real time      0.0309
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1091
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3357: real time      0.3358

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1141993E-05  (-0.2926868E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10597E-04    rms(broyden)= 0.10595E-04
  rms(prec ) = 0.40443E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7690
  1.0706  2.4675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541364
  -Hartree energ DENC   =       -27.44121744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254894
  PAW double counting   =        23.34461133      -23.39600091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148144
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243945 eV

  energy without entropy =       -6.77243945  energy(sigma->0) =       -6.77243945


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    CHARGE:  cpu time      0.1084: real time      0.1085
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3321: real time      0.3322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3188695E-05  (-0.2877712E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.76919E-05    rms(broyden)= 0.76916E-05
  rms(prec ) = 0.15554E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0313
  3.6557  1.0121  1.4263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541364
  -Hartree energ DENC   =       -27.44125642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255165
  PAW double counting   =        23.34481769      -23.39620820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144744
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244264 eV

  energy without entropy =       -6.77244264  energy(sigma->0) =       -6.77244264


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




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1289: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5785836E-06  (-0.8640306E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541364
  -Hartree energ DENC   =       -27.44122296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254649
  PAW double counting   =        23.34473417      -23.39612429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147670
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244322 eV

  energy without entropy =       -6.77244322  energy(sigma->0) =       -6.77244322


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3734     alpha+bet : -0.0552

 val. band max:      -10.3057383484   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1620023311   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1437360173
 Fermi energy:       -10.2277130247

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1620      0.00000
      3       0.3811      0.00000
      4       0.9561      0.00000
      5       0.9587      0.00000
      6       1.3575      0.00000
      7       1.3889      0.00000
      8       1.3907      0.00000
      9       1.9259      0.00000
     10       2.2793      0.00000
     11       2.2860      0.00000
     12       2.7142      0.00000
     13       2.7231      0.00000
     14       2.7477      0.00000
     15       2.8566      0.00000
     16       2.8816      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.002  -0.008  -0.016
  0.001   0.002  -0.338  -0.001  -0.002
 -0.004  -0.008  -0.001  -0.335   0.007
 -0.008  -0.016  -0.002   0.007  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.051   0.155   0.334
 -0.410   0.058   0.007  -0.022  -0.047
 -0.051   0.007   0.001  -0.003  -0.006
  0.155  -0.022  -0.003   0.008   0.018
  0.334  -0.047  -0.006   0.018   0.039


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


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0118: real time      0.0118
    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      0.0989: 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      12.81167    -2.36543     0.59917    -2.37659    -1.10030     7.16104
  Hartree    10.21778     8.43788     8.78555    -0.27370    -0.12672     0.82471
  E(xc)      -5.80072    -5.97428    -5.94038    -0.02731    -0.01264     0.08229
  Local     -26.51501   -15.78288   -17.87928     1.67083     0.77355    -5.03444
  n-local    -6.12236    -5.37478    -5.52089     0.11765     0.05445    -0.35448
  augment     0.22031     0.27654     0.26550     0.00884     0.00409    -0.02662
  Kinetic    15.14348    20.74596    19.65159     0.88152     0.40810    -2.65618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03512    -0.02724    -0.02899     0.00123     0.00052    -0.00368
  in kB      -0.05626    -0.04364    -0.04644     0.00197     0.00083    -0.00590
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.041      -0.043       0.024      -0.000       0.006      -0.039

 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
 -----------------------------------------------------------------------------------------------
   0.184E+02 -.283E+01 0.853E+01   -.230E+02 0.353E+01 -.106E+02   0.455E+01 -.698E+00 0.210E+01   0.361E-05 -.634E-06 0.252E-05
   -.184E+02 0.283E+01 -.853E+01   0.230E+02 -.353E+01 0.106E+02   -.455E+01 0.698E+00 -.210E+01   -.361E-05 0.634E-06 -.252E-05
 -----------------------------------------------------------------------------------------------
   -.113E-09 0.255E-10 -.788E-10   0.000E+00 0.000E+00 0.000E+00   -.104E-10 0.107E-10 -.193E-10   0.725E-10 -.196E-10 0.649E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66296      5.05178      4.84396         0.002856     -0.000360      0.001178
      5.33704      4.94822      5.15604        -0.002856      0.000360     -0.001178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244322 eV

  energy  without entropy=       -6.77244322  energy(sigma->0) =       -6.77244322
 d Force =-0.2587006E-05[-0.256E-05,-0.261E-05]  d Energy = 0.8043650E-06-0.339E-05
 d Force =-0.7002743E-05[ 0.439E-02,-0.441E-02]  d Ewald  =-0.7004463E-05 0.172E-08
 


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


    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  =        -6.772443  see above
  kinetic energy EKIN   =         0.030572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.78 K)
  nose potential ES     =        -0.081014
  nose kinetic   EPS    =         0.052039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770846 eV

  maximum distance moved by ions :      0.91E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.431 BETA=-1.472
    WAVPRE:  cpu time      0.0871: real time      0.0871
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      2.1575: real time      2.1595


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    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      0.1075: real time      0.1075
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3489

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1456686E-04  (-0.1010130E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.30573E-04    rms(broyden)= 0.30436E-04
  rms(prec ) = 0.94637E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542180
  -Hartree energ DENC   =       -27.44122782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255907
  PAW double counting   =        23.34609598      -23.39748651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147703
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242808 eV

  energy without entropy =       -6.77242808  energy(sigma->0) =       -6.77242808


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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
    CHARGE:  cpu time      0.1084: real time      0.1085
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3314: real time      0.3316

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2636694E-05  (-0.3707254E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.20753E-04    rms(broyden)= 0.20741E-04
  rms(prec ) = 0.79600E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8956
  0.8956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542180
  -Hartree energ DENC   =       -27.44109252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253682
  PAW double counting   =        23.34582077      -23.39721043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243071 eV

  energy without entropy =       -6.77243071  energy(sigma->0) =       -6.77243071


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3369: real time      0.3370

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3425149E-05  (-0.1153609E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.15239E-04    rms(broyden)= 0.15238E-04
  rms(prec ) = 0.62081E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6382
  0.9684  4.3079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542180
  -Hartree energ DENC   =       -27.44117321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254586
  PAW double counting   =        23.34598903      -23.39737891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152514
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243414 eV

  energy without entropy =       -6.77243414  energy(sigma->0) =       -6.77243414


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




--------------------------------------- Iteration     80(   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
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3323: real time      0.3324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6654830E-05  (-0.1182109E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.92955E-05    rms(broyden)= 0.92952E-05
  rms(prec ) = 0.18551E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7107
  5.5182  1.0669  1.5470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542180
  -Hartree energ DENC   =       -27.44136313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256776
  PAW double counting   =        23.34629020      -23.39768057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61136328
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244079 eV

  energy without entropy =       -6.77244079  energy(sigma->0) =       -6.77244079


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




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0305: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6888119E-06  (-0.1669829E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542180
  -Hartree energ DENC   =       -27.44122473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254626
  PAW double counting   =        23.34596767      -23.39735739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148152
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244148 eV

  energy without entropy =       -6.77244148  energy(sigma->0) =       -6.77244148


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.3057407605   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632886237   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1424521368
 Fermi energy:       -10.2277673304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1633      0.00000
      3       0.3795      0.00000
      4       0.9557      0.00000
      5       0.9631      0.00000
      6       1.3678      0.00000
      7       1.3733      0.00000
      8       1.3891      0.00000
      9       1.9161      0.00000
     10       2.2772      0.00000
     11       2.2848      0.00000
     12       2.7045      0.00000
     13       2.7208      0.00000
     14       2.7594      0.00000
     15       2.8567      0.00000
     16       2.8729      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
 -2.342  -4.036   0.001  -0.004  -0.008
 -4.036  -6.870   0.003  -0.007  -0.016
  0.001   0.003  -0.338  -0.001  -0.003
 -0.004  -0.007  -0.001  -0.336   0.007
 -0.008  -0.016  -0.003   0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052   0.147   0.338
 -0.410   0.058   0.007  -0.021  -0.048
 -0.052   0.007   0.001  -0.003  -0.006
  0.147  -0.021  -0.003   0.007   0.017
  0.338  -0.048  -0.006   0.017   0.039


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


    CHARGE:  cpu time      0.1376: real time      0.1376
    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      0.0991: 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      13.15106    -2.35750     0.25185    -2.42821    -1.05255     6.85108
  Hartree    10.25758     8.43881     8.74483    -0.27965    -0.12123     0.78901
  E(xc)      -5.79684    -5.97419    -5.94435    -0.02790    -0.01209     0.07873
  Local     -26.75501   -15.78849   -17.63369     1.70712     0.73999    -4.81654
  n-local    -6.13908    -5.37518    -5.50379     0.12021     0.05208    -0.33914
  augment     0.21906     0.27651     0.26679     0.00903     0.00392    -0.02547
  Kinetic    15.01822    20.74304    19.77979     0.90066     0.39039    -2.54122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03527    -0.02724    -0.02882     0.00125     0.00050    -0.00355
  in kB      -0.05650    -0.04364    -0.04617     0.00201     0.00081    -0.00568
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.    -0.039      -0.043       0.047      -0.001       0.007      -0.046

 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
 -----------------------------------------------------------------------------------------------
   0.186E+02 -.286E+01 0.807E+01   -.232E+02 0.357E+01 -.101E+02   0.460E+01 -.706E+00 0.199E+01   0.216E-05 -.306E-06 -.395E-05
   -.186E+02 0.286E+01 -.807E+01   0.232E+02 -.357E+01 0.101E+02   -.460E+01 0.706E+00 -.199E+01   -.216E-05 0.306E-06 0.395E-05
 -----------------------------------------------------------------------------------------------
   0.913E-11 -.178E-14 0.506E-11   0.000E+00 0.000E+00 0.000E+00   0.459E-11 0.943E-11 0.573E-11   -.754E-11 0.356E-11 -.219E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65930      5.05234      4.85232         0.002870     -0.000368      0.001184
      5.34070      4.94766      5.14768        -0.002870      0.000368     -0.001184
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244148 eV

  energy  without entropy=       -6.77244148  energy(sigma->0) =       -6.77244148
 d Force =-0.1621107E-05[-0.163E-05,-0.161E-05]  d Energy =-0.1739961E-05 0.119E-06
 d Force =-0.8160233E-05[ 0.569E-02,-0.570E-02]  d Ewald  =-0.8162830E-05 0.260E-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  =        -6.772441  see above
  kinetic energy EKIN   =         0.039439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.67 K)
  nose potential ES     =        -0.087595
  nose kinetic   EPS    =         0.049803
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770794 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.422 BETA=-1.466
    WAVPRE:  cpu time      0.0845: real time      0.0845
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.1481: real time      2.1505


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: 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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3423: real time      0.3424

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5345440E-05  (-0.1261863E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418919 magnetization 

 Broyden mixing:
  rms(total) = 0.27481E-04    rms(broyden)= 0.27089E-04
  rms(prec ) = 0.52945E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543105
  -Hartree energ DENC   =       -27.44111973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253293
  PAW double counting   =        23.34707066      -23.39846000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157678
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243545 eV

  energy without entropy =       -6.77243545  energy(sigma->0) =       -6.77243545


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3348: real time      0.3350

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1379141E-05  (-0.2024818E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13579E-04    rms(broyden)= 0.13537E-04
  rms(prec ) = 0.37615E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0418
  1.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543105
  -Hartree energ DENC   =       -27.44127853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255593
  PAW double counting   =        23.34738301      -23.39877323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243683 eV

  energy without entropy =       -6.77243683  energy(sigma->0) =       -6.77243683


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1023: real time      0.1023
    MIXING:  cpu time      0.0915: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time      0.3231: real time      0.3232

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1323312E-05  (-0.4879901E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.95662E-05    rms(broyden)= 0.95632E-05
  rms(prec ) = 0.29692E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0325
  1.0453  3.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543105
  -Hartree energ DENC   =       -27.44126447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255318
  PAW double counting   =        23.34739352      -23.39878365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145420
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243815 eV

  energy without entropy =       -6.77243815  energy(sigma->0) =       -6.77243815


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




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0486: 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      0.1039: real time      0.1039
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3311: real time      0.3312

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2895038E-05  (-0.4271584E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.58639E-05    rms(broyden)= 0.58634E-05
  rms(prec ) = 0.96744E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0180
  3.3463  1.0854  1.6223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543105
  -Hartree energ DENC   =       -27.44120487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254326
  PAW double counting   =        23.34742750      -23.39881723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244104 eV

  energy without entropy =       -6.77244104  energy(sigma->0) =       -6.77244104


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




--------------------------------------- Iteration     81(   5)  ---------------------------------------


    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      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2155782E-06  (-0.1269704E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543105
  -Hartree energ DENC   =       -27.44122498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254602
  PAW double counting   =        23.34744217      -23.39883213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148981
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244126 eV

  energy without entropy =       -6.77244126  energy(sigma->0) =       -6.77244126


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3748     alpha+bet : -0.0552

 val. band max:      -10.3057449072   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1633781817   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1423667256
 Fermi energy:       -10.2277581871

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1634      0.00000
      3       0.3802      0.00000
      4       0.9558      0.00000
      5       0.9597      0.00000
      6       1.3639      0.00000
      7       1.3774      0.00000
      8       1.3909      0.00000
      9       1.9208      0.00000
     10       2.2775      0.00000
     11       2.2864      0.00000
     12       2.7108      0.00000
     13       2.7206      0.00000
     14       2.7510      0.00000
     15       2.8572      0.00000
     16       2.8751      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
 -2.342  -4.036   0.001  -0.003  -0.008
 -4.036  -6.870   0.003  -0.007  -0.017
  0.001   0.003  -0.338  -0.001  -0.003
 -0.003  -0.007  -0.001  -0.336   0.007
 -0.008  -0.017  -0.003   0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053   0.137   0.342
 -0.410   0.058   0.007  -0.019  -0.048
 -0.053   0.007   0.001  -0.002  -0.006
  0.137  -0.019  -0.002   0.006   0.016
  0.342  -0.048  -0.006   0.016   0.040


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    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      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      13.51736    -2.34894    -0.12299    -2.48390    -0.99540     6.47981
  Hartree    10.30054     8.43981     8.70086    -0.28606    -0.11464     0.74625
  E(xc)      -5.79265    -5.97409    -5.94864    -0.02854    -0.01144     0.07446
  Local     -27.01404   -15.79454   -17.36862     1.74628     0.69980    -4.55553
  n-local    -6.15713    -5.37560    -5.48532     0.12297     0.04925    -0.32077
  augment     0.21772     0.27648     0.26822     0.00923     0.00371    -0.02409
  Kinetic    14.88299    20.73989    19.91818     0.92132     0.36919    -2.40350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03547    -0.02725    -0.02857     0.00128     0.00047    -0.00336
  in kB      -0.05682    -0.04366    -0.04578     0.00206     0.00075    -0.00538
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.00 kB
  Total+kin.    -0.037      -0.043       0.076      -0.001       0.008      -0.055

 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
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.289E+01 0.755E+01   -.235E+02 0.361E+01 -.941E+01   0.465E+01 -.714E+00 0.186E+01   -.162E-06 -.125E-06 0.125E-05
   -.188E+02 0.289E+01 -.755E+01   0.235E+02 -.361E+01 0.941E+01   -.465E+01 0.714E+00 -.186E+01   0.162E-06 0.125E-06 -.125E-05
 -----------------------------------------------------------------------------------------------
   0.448E-12 -.204E-11 0.169E-11   0.000E+00 0.000E+00 0.000E+00   0.203E-11 -.846E-12 0.916E-11   -.153E-11 0.672E-12 -.157E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65539      5.05293      4.86191         0.002880     -0.000405      0.001126
      5.34461      4.94707      5.13809        -0.002880      0.000405     -0.001126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244126 eV

  energy  without entropy=       -6.77244126  energy(sigma->0) =       -6.77244126
 d Force =-0.7731418E-06[-0.138E-05,-0.162E-06]  d Energy =-0.2211828E-06-0.552E-06
 d Force =-0.9244581E-05[ 0.732E-02,-0.733E-02]  d Ewald  =-0.9248343E-05 0.376E-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  =        -6.772441  see above
  kinetic energy EKIN   =         0.050425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  585.15 K)
  nose potential ES     =        -0.093949
  nose kinetic   EPS    =         0.045203
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770763 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.402 BETA=-1.446
    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      2.1208: real time      2.1230


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: 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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3475: real time      0.3475

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3243579E-05  (-0.1459596E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.32074E-04    rms(broyden)= 0.31408E-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  =        11.04544149
  -Hartree energ DENC   =       -27.44146235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258491
  PAW double counting   =        23.34922985      -23.40062131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61129682
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243780 eV

  energy without entropy =       -6.77243780  energy(sigma->0) =       -6.77243780


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




--------------------------------------- Iteration     82(   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) :-0.5917785E-06  (-0.1601882E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544149
  -Hartree energ DENC   =       -27.44124270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255129
  PAW double counting   =        23.34873986      -23.40012998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148477
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243839 eV

  energy without entropy =       -6.77243839  energy(sigma->0) =       -6.77243839


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3808     alpha+bet : -0.0552

 val. band max:      -10.3057423872   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687190545   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1370233326
 Fermi energy:       -10.2277092171

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1687      0.00000
      3       0.3822      0.00000
      4       0.9495      0.00000
      5       0.9551      0.00000
      6       1.3325      0.00000
      7       1.3806      0.00000
      8       1.3994      0.00000
      9       1.9262      0.00000
     10       2.2649      0.00000
     11       2.2766      0.00000
     12       2.7111      0.00000
     13       2.7177      0.00000
     14       2.7447      0.00000
     15       2.8353      0.00000
     16       2.8830      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
 -2.342  -4.036   0.001  -0.003  -0.008
 -4.036  -6.870   0.003  -0.006  -0.017
  0.001   0.003  -0.338  -0.001  -0.003
 -0.003  -0.006  -0.001  -0.336   0.006
 -0.008  -0.017  -0.003   0.006  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053   0.126   0.346
 -0.410   0.058   0.008  -0.018  -0.049
 -0.053   0.008   0.001  -0.002  -0.006
  0.126  -0.018  -0.002   0.005   0.015
  0.346  -0.049  -0.006   0.015   0.041


------------------------ 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      0.0840: real time      0.0840
    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      13.90523    -2.33989    -0.51990    -2.54286    -0.92733     6.03746
  Hartree    10.34603     8.44087     8.65431    -0.29285    -0.10680     0.69530
  E(xc)      -5.78822    -5.97399    -5.95318    -0.02922    -0.01066     0.06938
  Local     -27.28831   -15.80094   -17.08795     1.78772     0.65194    -4.24454
  n-local    -6.17624    -5.37605    -5.46577     0.12589     0.04588    -0.29887
  augment     0.21630     0.27644     0.26971     0.00945     0.00345    -0.02244
  Kinetic    14.73978    20.73653    20.06469     0.94320     0.34394    -2.23941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03569    -0.02730    -0.02835     0.00133     0.00042    -0.00311
  in kB      -0.05718    -0.04373    -0.04542     0.00212     0.00068    -0.00498
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.01 kB
  Total+kin.    -0.035      -0.043       0.113      -0.001       0.010      -0.064

 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
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.293E+01 0.695E+01   -.238E+02 0.365E+01 -.867E+01   0.470E+01 -.722E+00 0.172E+01   0.301E-05 -.579E-06 0.714E-05
   -.191E+02 0.293E+01 -.695E+01   0.238E+02 -.365E+01 0.867E+01   -.470E+01 0.722E+00 -.172E+01   -.301E-05 0.579E-06 -.714E-05
 -----------------------------------------------------------------------------------------------
   -.517E-10 0.509E-10 -.895E-10   0.000E+00 0.000E+00 0.000E+00   -.420E-11 0.215E-10 -.207E-10   0.683E-10 -.346E-10 -.549E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65131      5.05356      4.87284         0.002867     -0.000436      0.000989
      5.34869      4.94644      5.12716        -0.002867      0.000436     -0.000989
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243839 eV

  energy  without entropy=       -6.77243839  energy(sigma->0) =       -6.77243839
 d Force =-0.8828653E-06[-0.235E-05, 0.584E-06]  d Energy =-0.2867378E-05 0.198E-05
 d Force =-0.1042255E-04[ 0.930E-02,-0.932E-02]  d Ewald  =-0.1043785E-04 0.153E-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  =        -6.772438  see above
  kinetic energy EKIN   =         0.063446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  736.26 K)
  nose potential ES     =        -0.099896
  nose kinetic   EPS    =         0.038114
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770774 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.368 BETA=-1.412
    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      1.1330: real time      1.1346


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3532: real time      0.3534

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5729596E-05  (-0.1299822E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.33092E-04    rms(broyden)= 0.31558E-04
  rms(prec ) = 0.58471E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545280
  -Hartree energ DENC   =       -27.44112124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253751
  PAW double counting   =        23.34907549      -23.40046471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243207 eV

  energy without entropy =       -6.77243207  energy(sigma->0) =       -6.77243207


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: 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
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1267380E-05  (-0.3226171E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.23792E-04    rms(broyden)= 0.23695E-04
  rms(prec ) = 0.48096E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  0.7651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545280
  -Hartree energ DENC   =       -27.44101136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251959
  PAW double counting   =        23.34887979      -23.40026848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61169211
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243334 eV

  energy without entropy =       -6.77243334  energy(sigma->0) =       -6.77243334


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8769779E-06  (-0.2761205E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545280
  -Hartree energ DENC   =       -27.44109139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253019
  PAW double counting   =        23.34901159      -23.40040086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243422 eV

  energy without entropy =       -6.77243422  energy(sigma->0) =       -6.77243422


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.3058114889   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722709531   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1335405358
 Fermi energy:       -10.2278035271

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1723      0.00000
      3       0.3817      0.00000
      4       0.9473      0.00000
      5       0.9536      0.00000
      6       1.3275      0.00000
      7       1.3777      0.00000
      8       1.3967      0.00000
      9       1.9264      0.00000
     10       2.2554      0.00000
     11       2.2720      0.00000
     12       2.7056      0.00000
     13       2.7152      0.00000
     14       2.7460      0.00000
     15       2.8339      0.00000
     16       2.8786      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
 -2.342  -4.036   0.001  -0.003  -0.008
 -4.036  -6.870   0.003  -0.006  -0.017
  0.001   0.003  -0.338  -0.001  -0.003
 -0.003  -0.006  -0.001  -0.337   0.006
 -0.008  -0.017  -0.003   0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054   0.114   0.350
 -0.410   0.058   0.008  -0.016  -0.049
 -0.054   0.008   0.001  -0.002  -0.006
  0.114  -0.016  -0.002   0.004   0.014
  0.350  -0.049  -0.006   0.014   0.042


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


    CHARGE:  cpu time      0.1355: real time      0.1355
    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      0.0974: 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      14.30499    -2.33057    -0.92897    -2.60358    -0.84710     5.51590
  Hartree    10.39294     8.44199     8.60635    -0.29985    -0.09756     0.63524
  E(xc)      -5.78363    -5.97386    -5.95783    -0.02992    -0.00973     0.06339
  Local     -27.57105   -15.80755   -16.79869     1.83042     0.59554    -3.87788
  n-local    -6.19596    -5.37653    -5.44563     0.12889     0.04191    -0.27306
  augment     0.21485     0.27640     0.27122     0.00968     0.00314    -0.02050
  Kinetic    14.59226    20.73316    20.21578     0.96573     0.31418    -2.04596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03585    -0.02722    -0.02804     0.00137     0.00037    -0.00287
  in kB      -0.05743    -0.04360    -0.04492     0.00220     0.00060    -0.00459
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.03 kB
  Total+kin.    -0.034      -0.043       0.158      -0.001       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
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.296E+01 0.628E+01   -.240E+02 0.369E+01 -.782E+01   0.476E+01 -.731E+00 0.155E+01   -.437E-04 0.615E-05 -.187E-05
   -.193E+02 0.296E+01 -.628E+01   0.240E+02 -.369E+01 0.782E+01   -.476E+01 0.731E+00 -.155E+01   0.437E-04 -.615E-05 0.187E-05
 -----------------------------------------------------------------------------------------------
   -.498E-10 0.130E-10 0.281E-10   0.000E+00 0.000E+00 0.000E+00   -.116E-10 0.433E-11 0.173E-10   0.403E-10 -.222E-10 -.438E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64714      5.05419      4.88520         0.002950     -0.000430      0.000864
      5.35286      4.94581      5.11480        -0.002950      0.000430     -0.000864
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243422 eV

  energy  without entropy=       -6.77243422  energy(sigma->0) =       -6.77243422
 d Force =-0.1875774E-05[-0.377E-05, 0.158E-07]  d Energy =-0.4177016E-05 0.230E-05
 d Force =-0.1130367E-04[ 0.116E-01,-0.116E-01]  d Ewald  =-0.1131091E-04 0.725E-08
 


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


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.077913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  904.14 K)
  nose potential ES     =        -0.105221
  nose kinetic   EPS    =         0.028887
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770854 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0002: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.319 BETA=-1.362
    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      1.4722: real time      1.4740


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3489: real time      0.3490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2925107E-05  (-0.1225942E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.50264E-04    rms(broyden)= 0.48846E-04
  rms(prec ) = 0.66758E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546466
  -Hartree energ DENC   =       -27.44162995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260295
  PAW double counting   =        23.34911599      -23.40050964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61116086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243041 eV

  energy without entropy =       -6.77243041  energy(sigma->0) =       -6.77243041


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




--------------------------------------- Iteration     84(   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
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3266: real time      0.3267

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1188997E-05  (-0.1179529E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.17185E-04    rms(broyden)= 0.17003E-04
  rms(prec ) = 0.31728E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3866
  1.3866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546466
  -Hartree energ DENC   =       -27.44135685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256338
  PAW double counting   =        23.34867294      -23.40006437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139779
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243160 eV

  energy without entropy =       -6.77243160  energy(sigma->0) =       -6.77243160


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0489: 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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3301: real time      0.3302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1148947E-05  (-0.4063843E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.82726E-05    rms(broyden)= 0.82574E-05
  rms(prec ) = 0.21013E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8014
  1.0695  2.5334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546466
  -Hartree energ DENC   =       -27.44128136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255272
  PAW double counting   =        23.34863615      -23.40002669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146466
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243275 eV

  energy without entropy =       -6.77243275  energy(sigma->0) =       -6.77243275


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3310

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1859356E-05  (-0.2214030E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.56342E-05    rms(broyden)= 0.56333E-05
  rms(prec ) = 0.86655E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3181
  4.0807  0.9989  1.8748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546466
  -Hartree energ DENC   =       -27.44119235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254032
  PAW double counting   =        23.34862338      -23.40001296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243461 eV

  energy without entropy =       -6.77243461  energy(sigma->0) =       -6.77243461


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




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       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) :-0.3771825E-06  (-0.6372396E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546466
  -Hartree energ DENC   =       -27.44122246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254449
  PAW double counting   =        23.34867824      -23.40006826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151808
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243499 eV

  energy without entropy =       -6.77243499  energy(sigma->0) =       -6.77243499


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3745     alpha+bet : -0.0552

 val. band max:      -10.3057590417   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1628237002   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1429353415
 Fermi energy:       -10.2277357986

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1628      0.00000
      3       0.3808      0.00000
      4       0.9560      0.00000
      5       0.9593      0.00000
      6       1.3576      0.00000
      7       1.3836      0.00000
      8       1.3918      0.00000
      9       1.9119      0.00000
     10       2.2846      0.00000
     11       2.2916      0.00000
     12       2.7100      0.00000
     13       2.7196      0.00000
     14       2.7532      0.00000
     15       2.8548      0.00000
     16       2.8813      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
 -2.342  -4.036   0.001  -0.002  -0.009
 -4.036  -6.870   0.003  -0.005  -0.017
  0.001   0.003  -0.338  -0.001  -0.003
 -0.002  -0.005  -0.001  -0.337   0.005
 -0.009  -0.017  -0.003   0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054   0.100   0.354
 -0.410   0.058   0.008  -0.014  -0.050
 -0.054   0.008   0.001  -0.002  -0.007
  0.100  -0.014  -0.002   0.003   0.012
  0.354  -0.050  -0.007   0.012   0.043


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0848: real time      0.0848
    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      14.70217    -2.32132    -1.33538    -2.66387    -0.75409     4.91100
  Hartree    10.43949     8.44306     8.55868    -0.30679    -0.08685     0.56558
  E(xc)      -5.77910    -5.97377    -5.96250    -0.03061    -0.00866     0.05643
  Local     -27.85187   -15.81408   -16.51130     1.87280     0.53015    -3.45261
  n-local    -6.21552    -5.37698    -5.42560     0.13188     0.03730    -0.24312
  augment     0.21341     0.27637     0.27268     0.00989     0.00280    -0.01825
  Kinetic    14.44564    20.72970    20.36573     0.98808     0.27968    -1.82160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03603    -0.02728    -0.02794     0.00139     0.00033    -0.00257
  in kB      -0.05772    -0.04372    -0.04476     0.00222     0.00052    -0.00411
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.04 kB
  Total+kin.    -0.036      -0.043       0.207      -0.001       0.012      -0.079

 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
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.300E+01 0.552E+01   -.243E+02 0.373E+01 -.689E+01   0.481E+01 -.739E+00 0.136E+01   -.975E-06 0.270E-06 -.174E-05
   -.195E+02 0.300E+01 -.552E+01   0.243E+02 -.373E+01 0.689E+01   -.481E+01 0.739E+00 -.136E+01   0.975E-06 -.270E-06 0.174E-05
 -----------------------------------------------------------------------------------------------
   -.214E-09 0.209E-10 -.633E-10   0.000E+00 0.000E+00 0.000E+00   -.308E-10 0.321E-11 -.376E-11   0.120E-09 0.425E-11 0.332E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64305      5.05481      4.89896         0.002944     -0.000397      0.000744
      5.35695      4.94519      5.10104        -0.002944      0.000397     -0.000744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243499 eV

  energy  without entropy=       -6.77243499  energy(sigma->0) =       -6.77243499
 d Force =-0.2485152E-05[-0.408E-05,-0.887E-06]  d Energy = 0.7723968E-06-0.326E-05
 d Force =-0.1184749E-04[ 0.141E-01,-0.141E-01]  d Ewald  =-0.1186652E-04 0.190E-07
 


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


    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  =        -6.772435  see above
  kinetic energy EKIN   =         0.092535
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1073.81 K)
  nose potential ES     =        -0.109686
  nose kinetic   EPS    =         0.018569
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771018 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.255 BETA=-1.295
    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      2.1329: real time      2.1347


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0695
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3493

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4029338E-05  (-0.1430415E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418925 magnetization 

 Broyden mixing:
  rms(total) = 0.78588E-04    rms(broyden)= 0.76985E-04
  rms(prec ) = 0.95523E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547645
  -Hartree energ DENC   =       -27.44084008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249181
  PAW double counting   =        23.34672622      -23.39811321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61185820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243058 eV

  energy without entropy =       -6.77243058  energy(sigma->0) =       -6.77243058


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0488: real time      0.0490
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1262: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6287752E-06  (-0.6945812E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547645
  -Hartree energ DENC   =       -27.44121106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254552
  PAW double counting   =        23.34734035      -23.39872987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243121 eV

  energy without entropy =       -6.77243121  energy(sigma->0) =       -6.77243121


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.3057695177   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732772714   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1324922463
 Fermi energy:       -10.2277927247

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1733      0.00000
      3       0.3829      0.00000
      4       0.9516      0.00000
      5       0.9530      0.00000
      6       1.3320      0.00000
      7       1.3737      0.00000
      8       1.3857      0.00000
      9       1.8847      0.00000
     10       2.2679      0.00000
     11       2.2888      0.00000
     12       2.7072      0.00000
     13       2.7154      0.00000
     14       2.7450      0.00000
     15       2.8241      0.00000
     16       2.8734      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
 -2.342  -4.036   0.001  -0.002  -0.009
 -4.036  -6.870   0.003  -0.004  -0.017
  0.001   0.003  -0.338  -0.001  -0.003
 -0.002  -0.004  -0.001  -0.338   0.004
 -0.009  -0.017  -0.003   0.004  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055   0.085   0.358
 -0.410   0.058   0.008  -0.012  -0.051
 -0.055   0.008   0.001  -0.002  -0.007
  0.085  -0.012  -0.002   0.003   0.011
  0.358  -0.051  -0.007   0.011   0.044


------------------------ 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      0.0131: 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      0.0968: 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      15.07807    -2.31259    -1.72000    -2.72087    -0.64872     4.22545
  Hartree    10.48358     8.44409     8.51360    -0.31335    -0.07472     0.48664
  E(xc)      -5.77481    -5.97367    -5.96689    -0.03126    -0.00746     0.04857
  Local     -28.11770   -15.82027   -16.23934     1.91288     0.45607    -2.97067
  n-local    -6.23405    -5.37743    -5.40665     0.13471     0.03209    -0.20919
  augment     0.21204     0.27634     0.27410     0.01011     0.00241    -0.01570
  Kinetic    14.30694    20.72653    20.50773     1.00923     0.24060    -1.56735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03618    -0.02725    -0.02770     0.00144     0.00028    -0.00225
  in kB      -0.05797    -0.04365    -0.04438     0.00230     0.00045    -0.00360
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.06 kB
  Total+kin.    -0.039      -0.043       0.256      -0.001       0.012      -0.080

 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
 -----------------------------------------------------------------------------------------------
   0.197E+02 -.303E+01 0.470E+01   -.246E+02 0.377E+01 -.586E+01   0.487E+01 -.747E+00 0.116E+01   -.681E-05 0.293E-05 -.613E-05
   -.197E+02 0.303E+01 -.470E+01   0.246E+02 -.377E+01 0.586E+01   -.487E+01 0.747E+00 -.116E+01   0.681E-05 -.293E-05 0.613E-05
 -----------------------------------------------------------------------------------------------
   0.108E-08 -.344E-10 0.664E-09   0.000E+00 0.000E+00 0.000E+00   0.124E-09 0.137E-10 0.193E-09   -.695E-09 0.806E-10 -.405E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63922      5.05539      4.91399         0.003048     -0.000417      0.000784
      5.36078      4.94461      5.08601        -0.003048      0.000417     -0.000784
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243121 eV

  energy  without entropy=       -6.77243121  energy(sigma->0) =       -6.77243121
 d Force =-0.4359331E-06[-0.248E-06,-0.624E-06]  d Energy =-0.3777745E-05 0.334E-05
 d Force =-0.1177988E-04[ 0.164E-01,-0.164E-01]  d Ewald  =-0.1179049E-04 0.106E-07
 


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


    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  =        -6.772431  see above
  kinetic energy EKIN   =         0.105325
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1222.24 K)
  nose potential ES     =        -0.113052
  nose kinetic   EPS    =         0.008939
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771220 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.178 BETA=-1.215
    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      1.1365: real time      1.1383


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3482

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3739276E-05  (-0.1639782E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.91590E-04    rms(broyden)= 0.88843E-04
  rms(prec ) = 0.11393E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548747
  -Hartree energ DENC   =       -27.44136701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257165
  PAW double counting   =        23.34576555      -23.39715601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242684 eV

  energy without entropy =       -6.77242684  energy(sigma->0) =       -6.77242684


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3291: real time      0.3292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1160728E-05  (-0.2767052E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.55716E-04    rms(broyden)= 0.55520E-04
  rms(prec ) = 0.80275E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1141
  2.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548747
  -Hartree energ DENC   =       -27.44120508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254606
  PAW double counting   =        23.34543503      -23.39682475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155315
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242800 eV

  energy without entropy =       -6.77242800  energy(sigma->0) =       -6.77242800


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




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1044: real time      0.1045
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3312: real time      0.3313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2044613E-05  (-0.1667303E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.15341E-04    rms(broyden)= 0.15302E-04
  rms(prec ) = 0.44217E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8419
  1.0287  2.6552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548747
  -Hartree energ DENC   =       -27.44123270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254773
  PAW double counting   =        23.34552320      -23.39691334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243005 eV

  energy without entropy =       -6.77243005  energy(sigma->0) =       -6.77243005


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




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1032: real time      0.1033
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3310: real time      0.3311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1440660E-05  (-0.9867840E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.92971E-05    rms(broyden)= 0.92926E-05
  rms(prec ) = 0.31899E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5749
  1.0211  4.0938  2.6098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548747
  -Hartree energ DENC   =       -27.44124868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254861
  PAW double counting   =        23.34557414      -23.39696450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151496
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243149 eV

  energy without entropy =       -6.77243149  energy(sigma->0) =       -6.77243149


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




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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      0.1044: real time      0.1045
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2644268E-05  (-0.7983125E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.29969E-05    rms(broyden)= 0.29964E-05
  rms(prec ) = 0.51097E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7158
  5.8727  2.6379  1.0182  1.3342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548747
  -Hartree energ DENC   =       -27.44124084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254563
  PAW double counting   =        23.34560663      -23.39699690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152254
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243413 eV

  energy without entropy =       -6.77243413  energy(sigma->0) =       -6.77243413


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




--------------------------------------- Iteration     86(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1290: real time      0.1290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1174591E-06  (-0.1712728E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548747
  -Hartree energ DENC   =       -27.44123977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254551
  PAW double counting   =        23.34558771      -23.39697799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152360
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243425 eV

  energy without entropy =       -6.77243425  energy(sigma->0) =       -6.77243425


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.3057618007   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1636781412   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1420836595
 Fermi energy:       -10.2277627398

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1637      0.00000
      3       0.3815      0.00000
      4       0.9552      0.00000
      5       0.9566      0.00000
      6       1.3564      0.00000
      7       1.3821      0.00000
      8       1.3923      0.00000
      9       1.9196      0.00000
     10       2.2820      0.00000
     11       2.2869      0.00000
     12       2.7137      0.00000
     13       2.7192      0.00000
     14       2.7492      0.00000
     15       2.8527      0.00000
     16       2.8772      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
 -2.342  -4.036   0.001  -0.002  -0.009
 -4.036  -6.870   0.003  -0.003  -0.018
  0.001   0.003  -0.338  -0.001  -0.003
 -0.002  -0.003  -0.001  -0.338   0.004
 -0.009  -0.018  -0.003   0.004  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055   0.069   0.361
 -0.410   0.058   0.008  -0.010  -0.051
 -0.055   0.008   0.001  -0.001  -0.007
  0.069  -0.010  -0.001   0.002   0.009
  0.361  -0.051  -0.007   0.009   0.045


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    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      15.41213    -2.30485    -2.06179    -2.77146    -0.53281     3.47106
  Hartree    10.52275     8.44499     8.47349    -0.31918    -0.06137     0.39975
  E(xc)      -5.77098    -5.97359    -5.97081    -0.03185    -0.00612     0.03989
  Local     -28.35391   -15.82574   -15.99763     1.94844     0.37458    -2.44028
  n-local    -6.25051    -5.37781    -5.38980     0.13721     0.02635    -0.17184
  augment     0.21081     0.27631     0.27541     0.01031     0.00197    -0.01289
  Kinetic    14.18356    20.72362    20.63389     1.02800     0.19761    -1.28749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03640    -0.02733    -0.02749     0.00147     0.00022    -0.00182
  in kB      -0.05832    -0.04378    -0.04404     0.00236     0.00035    -0.00292
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.07 kB
  Total+kin.    -0.043      -0.043       0.296       0.000       0.011      -0.075

 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
 -----------------------------------------------------------------------------------------------
   0.199E+02 -.306E+01 0.383E+01   -.248E+02 0.381E+01 -.477E+01   0.491E+01 -.754E+00 0.944E+00   0.124E-05 -.231E-06 -.188E-05
   -.199E+02 0.306E+01 -.383E+01   0.248E+02 -.381E+01 0.477E+01   -.491E+01 0.754E+00 -.944E+00   -.124E-05 0.231E-06 0.188E-05
 -----------------------------------------------------------------------------------------------
   -.583E-10 0.203E-10 -.246E-10   0.000E+00 0.000E+00 0.000E+00   0.125E-11 -.439E-12 -.120E-10   0.354E-10 -.940E-11 0.177E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63586      5.05589      4.93000         0.003084     -0.000446      0.000581
      5.36414      4.94411      5.07000        -0.003084      0.000446     -0.000581
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243425 eV

  energy  without entropy=       -6.77243425  energy(sigma->0) =       -6.77243425
 d Force = 0.7640063E-06[-0.263E-05, 0.416E-05]  d Energy = 0.3039677E-05-0.228E-05
 d Force =-0.1100055E-04[ 0.182E-01,-0.183E-01]  d Ewald  =-0.1101151E-04 0.110E-07
 


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


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.113986
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1322.74 K)
  nose potential ES     =        -0.115108
  nose kinetic   EPS    =         0.002160
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771397 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.093 BETA=-1.126
    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      2.4650: real time      2.4670


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    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      0.1015: real time      0.1015
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3405: real time      0.3406

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1181392E-04  (-0.1855062E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.41772E-04    rms(broyden)= 0.36688E-04
  rms(prec ) = 0.87248E-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  =        11.04549676
  -Hartree energ DENC   =       -27.44123677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255271
  PAW double counting   =        23.34387813      -23.39526924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153035
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242232 eV

  energy without entropy =       -6.77242232  energy(sigma->0) =       -6.77242232


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0484: 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      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3246: real time      0.3248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2152611E-05  (-0.2078487E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.24402E-04    rms(broyden)= 0.24042E-04
  rms(prec ) = 0.73632E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1826
  2.1826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549676
  -Hartree energ DENC   =       -27.44124338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255283
  PAW double counting   =        23.34390674      -23.39529755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152631
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242447 eV

  energy without entropy =       -6.77242447  energy(sigma->0) =       -6.77242447


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3310: real time      0.3311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4980519E-05  (-0.6774592E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.12054E-04    rms(broyden)= 0.12025E-04
  rms(prec ) = 0.42103E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9171
  1.0694  2.7648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549676
  -Hartree energ DENC   =       -27.44125828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255250
  PAW double counting   =        23.34399404      -23.39538427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151664
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242945 eV

  energy without entropy =       -6.77242945  energy(sigma->0) =       -6.77242945


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




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    CHARGE:  cpu time      0.1035: real time      0.1035
    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) :-0.2988049E-05  (-0.5566854E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.13601E-04    rms(broyden)= 0.13600E-04
  rms(prec ) = 0.20317E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7672
  7.7510  0.9934  2.5573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549676
  -Hartree energ DENC   =       -27.44125417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254936
  PAW double counting   =        23.34393102      -23.39532110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243244 eV

  energy without entropy =       -6.77243244  energy(sigma->0) =       -6.77243244


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




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: 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
    --------------------------------------------
      LOOP:  cpu time      0.1292: real time      0.1293

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9207624E-06  (-0.3055806E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549676
  -Hartree energ DENC   =       -27.44123760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254493
  PAW double counting   =        23.34381224      -23.39520259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243336 eV

  energy without entropy =       -6.77243336  energy(sigma->0) =       -6.77243336


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3755     alpha+bet : -0.0552

 val. band max:      -10.3057667695   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1635936109   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1421731586
 Fermi energy:       -10.2277489526

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1636      0.00000
      3       0.3815      0.00000
      4       0.9559      0.00000
      5       0.9567      0.00000
      6       1.3557      0.00000
      7       1.3855      0.00000
      8       1.3890      0.00000
      9       1.9125      0.00000
     10       2.2822      0.00000
     11       2.2878      0.00000
     12       2.7121      0.00000
     13       2.7182      0.00000
     14       2.7504      0.00000
     15       2.8560      0.00000
     16       2.8803      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
 -2.342  -4.036   0.001  -0.001  -0.009
 -4.036  -6.870   0.003  -0.003  -0.018
  0.001   0.003  -0.338  -0.000  -0.003
 -0.001  -0.003  -0.000  -0.338   0.003
 -0.009  -0.018  -0.003   0.003  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056   0.053   0.364
 -0.410   0.058   0.008  -0.007  -0.051
 -0.056   0.008   0.001  -0.001  -0.007
  0.053  -0.007  -0.001   0.001   0.007
  0.364  -0.051  -0.007   0.007   0.046


------------------------ 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      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0987: real time      0.0987
    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      15.68576    -2.29854    -2.34172    -2.81280    -0.40965     2.66916
  Hartree    10.55484     8.44573     8.44067    -0.32394    -0.04718     0.30740
  E(xc)      -5.76785    -5.97351    -5.97401    -0.03232    -0.00471     0.03067
  Local     -28.54741   -15.83021   -15.79968     1.97750     0.28800    -1.87652
  n-local    -6.26399    -5.37813    -5.37600     0.13926     0.02026    -0.13215
  augment     0.20981     0.27629     0.27644     0.01047     0.00153    -0.00993
  Kinetic    14.08256    20.72129    20.73723     1.04333     0.15194    -0.99005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03654    -0.02734    -0.02732     0.00150     0.00018    -0.00143
  in kB      -0.05854    -0.04380    -0.04377     0.00240     0.00028    -0.00228
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =      0.08 kB
  Total+kin.    -0.049      -0.044       0.321       0.001       0.009      -0.063

 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
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.308E+01 0.292E+01   -.250E+02 0.384E+01 -.364E+01   0.495E+01 -.759E+00 0.721E+00   -.647E-06 0.252E-06 0.676E-06
   -.201E+02 0.308E+01 -.292E+01   0.250E+02 -.384E+01 0.364E+01   -.495E+01 0.759E+00 -.721E+00   0.647E-06 -.252E-06 -.676E-06
 -----------------------------------------------------------------------------------------------
   0.110E-09 -.226E-10 0.737E-10   0.000E+00 0.000E+00 0.000E+00   0.230E-10 -.850E-11 0.248E-10   -.768E-10 0.400E-11 -.211E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63312      5.05630      4.94657         0.003126     -0.000444      0.000423
      5.36688      4.94370      5.05343        -0.003126      0.000444     -0.000423
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243336 eV

  energy  without entropy=       -6.77243336  energy(sigma->0) =       -6.77243336
 d Force =-0.7129633E-06[-0.344E-05, 0.201E-05]  d Energy =-0.8894355E-06 0.176E-06
 d Force =-0.9289104E-05[ 0.192E-01,-0.193E-01]  d Ewald  =-0.9298888E-05 0.978E-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  =        -6.772433  see above
  kinetic energy EKIN   =         0.116666
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1353.84 K)
  nose potential ES     =        -0.115714
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771457 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.036
    WAVPRE:  cpu time      0.0832: 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      2.1169: real time      2.1189


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   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      0.1023: real time      0.1023
    MIXING:  cpu time      0.0964: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3457

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2679166E-05  (-0.1309551E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.62777E-04    rms(broyden)= 0.58499E-04
  rms(prec ) = 0.68571E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550378
  -Hartree energ DENC   =       -27.44124392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254760
  PAW double counting   =        23.34245473      -23.39384495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153343
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242976 eV

  energy without entropy =       -6.77242976  energy(sigma->0) =       -6.77242976


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1288: real time      0.1288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3765942E-06  (-0.1045447E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550378
  -Hartree energ DENC   =       -27.44116998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253625
  PAW double counting   =        23.34230123      -23.39369108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243014 eV

  energy without entropy =       -6.77243014  energy(sigma->0) =       -6.77243014


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3853     alpha+bet : -0.0552

 val. band max:      -10.3057983779   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717088131   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1340895649
 Fermi energy:       -10.2277959540

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1717      0.00000
      3       0.3831      0.00000
      4       0.9518      0.00000
      5       0.9527      0.00000
      6       1.3335      0.00000
      7       1.3768      0.00000
      8       1.3871      0.00000
      9       1.8871      0.00000
     10       2.2702      0.00000
     11       2.2896      0.00000
     12       2.7087      0.00000
     13       2.7148      0.00000
     14       2.7453      0.00000
     15       2.8283      0.00000
     16       2.8777      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
 -2.342  -4.036   0.001  -0.001  -0.009
 -4.036  -6.870   0.003  -0.002  -0.018
  0.001   0.003  -0.338  -0.000  -0.003
 -0.001  -0.002  -0.000  -0.339   0.002
 -0.009  -0.018  -0.003   0.002  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056   0.037   0.366
 -0.410   0.058   0.008  -0.005  -0.052
 -0.056   0.008   0.001  -0.001  -0.007
  0.037  -0.005  -0.001   0.000   0.005
  0.366  -0.052  -0.007   0.005   0.046


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


    CHARGE:  cpu time      0.1339: real time      0.1339
    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      0.0120: real time      0.0120
    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      15.88653    -2.29395    -2.54708    -2.84301    -0.28361     1.84816
  Hartree    10.57839     8.44627     8.41660    -0.32742    -0.03267     0.21285
  E(xc)      -5.76555    -5.97345    -5.97634    -0.03267    -0.00326     0.02125
  Local     -28.68938   -15.83347   -15.65447     1.99874     0.19938    -1.29934
  n-local    -6.27389    -5.37836    -5.36587     0.14075     0.01402    -0.09150
  augment     0.20908     0.27627     0.27716     0.01057     0.00106    -0.00687
  Kinetic    14.00849    20.71961    20.81302     1.05454     0.10519    -0.68556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03660    -0.02734    -0.02724     0.00151     0.00012    -0.00101
  in kB      -0.05864    -0.04380    -0.04365     0.00242     0.00020    -0.00162
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.08 kB
  Total+kin.    -0.053      -0.044       0.324       0.002       0.007      -0.046

 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
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.309E+01 0.201E+01   -.251E+02 0.386E+01 -.251E+01   0.498E+01 -.763E+00 0.496E+00   -.114E-04 0.326E-05 0.154E-05
   -.202E+02 0.309E+01 -.201E+01   0.251E+02 -.386E+01 0.251E+01   -.498E+01 0.763E+00 -.496E+00   0.114E-04 -.326E-05 -.154E-05
 -----------------------------------------------------------------------------------------------
   0.298E-09 -.196E-09 0.904E-10   0.000E+00 0.000E+00 0.000E+00   0.473E-10 -.469E-10 0.374E-10   -.312E-09 0.291E-09 0.584E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63113      5.05660      4.96320         0.003133     -0.000423      0.000333
      5.36887      4.94340      5.03680        -0.003133      0.000423     -0.000333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243014 eV

  energy  without entropy=       -6.77243014  energy(sigma->0) =       -6.77243014
 d Force =-0.1613320E-06[-0.167E-05, 0.135E-05]  d Energy =-0.3223334E-05 0.306E-05
 d Force =-0.7005254E-05[ 0.191E-01,-0.191E-01]  d Ewald  =-0.7012580E-05 0.733E-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  =        -6.772430  see above
  kinetic energy EKIN   =         0.112748
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1308.38 K)
  nose potential ES     =        -0.114824
  nose kinetic   EPS    =         0.003140
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771367 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.950
    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      1.1338: real time      1.1354


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0304: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3527623E-05  (-0.1087343E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.70052E-04    rms(broyden)= 0.65746E-04
  rms(prec ) = 0.89067E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550820
  -Hartree energ DENC   =       -27.44120047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254364
  PAW double counting   =        23.34127767      -23.39266780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157390
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242623 eV

  energy without entropy =       -6.77242623  energy(sigma->0) =       -6.77242623


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1287: real time      0.1287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8638391E-06  (-0.4223470E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550820
  -Hartree energ DENC   =       -27.44122191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254608
  PAW double counting   =        23.34130382      -23.39269409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155563
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242710 eV

  energy without entropy =       -6.77242710  energy(sigma->0) =       -6.77242710


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3914     alpha+bet : -0.0552

 val. band max:      -10.3057778168   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773850287   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1283927881
 Fermi energy:       -10.2278234786

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1774      0.00000
      3       0.3847      0.00000
      4       0.9480      0.00000
      5       0.9504      0.00000
      6       1.3246      0.00000
      7       1.3688      0.00000
      8       1.3832      0.00000
      9       1.8763      0.00000
     10       2.2625      0.00000
     11       2.2877      0.00000
     12       2.7078      0.00000
     13       2.7133      0.00000
     14       2.7405      0.00000
     15       2.8169      0.00000
     16       2.8696      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
 -2.342  -4.036   0.001  -0.000  -0.009
 -4.036  -6.870   0.003  -0.001  -0.018
  0.001   0.003  -0.338  -0.000  -0.003
 -0.000  -0.001  -0.000  -0.339   0.001
 -0.009  -0.018  -0.003   0.001  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056   0.020   0.367
 -0.410   0.058   0.008  -0.003  -0.052
 -0.056   0.008   0.001  -0.000  -0.007
  0.020  -0.003  -0.000   0.000   0.003
  0.367  -0.052  -0.007   0.003   0.047


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


    CHARGE:  cpu time      0.1355: real time      0.1355
    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      0.0118: real time      0.0118
    MIXING:  cpu time      0.0966: 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      16.01088    -2.29115    -2.67422    -2.86157    -0.15935     1.03857
  Hartree    10.59297     8.44660     8.40169    -0.32955    -0.01836     0.11962
  E(xc)      -5.76414    -5.97343    -5.97781    -0.03288    -0.00183     0.01195
  Local     -28.77732   -15.83544   -15.56456     2.01179     0.11203    -0.73018
  n-local    -6.28002    -5.37850    -5.35960     0.14167     0.00788    -0.05142
  augment     0.20862     0.27626     0.27763     0.01064     0.00058    -0.00385
  Kinetic    13.96260    20.71858    20.85994     1.06142     0.05911    -0.38529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03666    -0.02735    -0.02719     0.00153     0.00006    -0.00059
  in kB      -0.05874    -0.04382    -0.04356     0.00244     0.00010    -0.00095
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.07 kB
  Total+kin.    -0.057      -0.044       0.305       0.002       0.004      -0.027

 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
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.310E+01 0.113E+01   -.252E+02 0.387E+01 -.140E+01   0.499E+01 -.766E+00 0.278E+00   0.603E-05 0.152E-05 0.550E-05
   -.202E+02 0.310E+01 -.113E+01   0.252E+02 -.387E+01 0.140E+01   -.499E+01 0.766E+00 -.278E+00   -.603E-05 -.152E-05 -.550E-05
 -----------------------------------------------------------------------------------------------
   0.581E-09 -.107E-09 0.159E-09   0.000E+00 0.000E+00 0.000E+00   0.751E-10 -.380E-10 0.125E-10   -.540E-09 0.131E-09 -.212E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62990      5.05678      4.97939         0.003175     -0.000425      0.000267
      5.37010      4.94322      5.02061        -0.003175      0.000425     -0.000267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242710 eV

  energy  without entropy=       -6.77242710  energy(sigma->0) =       -6.77242710
 d Force = 0.1804861E-05[ 0.686E-06, 0.292E-05]  d Energy =-0.3040378E-05 0.485E-05
 d Force =-0.4421920E-05[ 0.180E-01,-0.180E-01]  d Ewald  =-0.4426259E-05 0.434E-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  =        -6.772427  see above
  kinetic energy EKIN   =         0.103131
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1196.78 K)
  nose potential ES     =        -0.112504
  nose kinetic   EPS    =         0.010626
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771174 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.844 BETA=-0.874
    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      1.1340: real time      1.1357


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3421

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1897784E-05  (-0.7994545E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.29556E-04    rms(broyden)= 0.21461E-04
  rms(prec ) = 0.44917E-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  =        11.04551006
  -Hartree energ DENC   =       -27.44132851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256030
  PAW double counting   =        23.34092027      -23.39231135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146533
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242813 eV

  energy without entropy =       -6.77242813  energy(sigma->0) =       -6.77242813


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0264: 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      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3256: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1043397E-05  (-0.2180869E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.14300E-04    rms(broyden)= 0.13670E-04
  rms(prec ) = 0.37041E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0936
  2.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551006
  -Hartree energ DENC   =       -27.44128892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255401
  PAW double counting   =        23.34090672      -23.39229747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242917 eV

  energy without entropy =       -6.77242917  energy(sigma->0) =       -6.77242917


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




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1016: real time      0.1017
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1725087E-05  (-0.1549328E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.57455E-05    rms(broyden)= 0.56834E-05
  rms(prec ) = 0.22680E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8652
  1.0551  2.6753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551006
  -Hartree energ DENC   =       -27.44124075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254599
  PAW double counting   =        23.34093279      -23.39232311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243090 eV

  energy without entropy =       -6.77243090  energy(sigma->0) =       -6.77243090


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




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1034: real time      0.1034
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3302: real time      0.3303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1156393E-05  (-0.1416513E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.70454E-05    rms(broyden)= 0.70434E-05
  rms(prec ) = 0.12871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0976
  5.7566  1.0055  2.5309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551006
  -Hartree energ DENC   =       -27.44122799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254336
  PAW double counting   =        23.34091966      -23.39230994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155363
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243206 eV

  energy without entropy =       -6.77243206  energy(sigma->0) =       -6.77243206


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




--------------------------------------- Iteration     90(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1293: real time      0.1294

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6585704E-06  (-0.2390525E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551006
  -Hartree energ DENC   =       -27.44124955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254607
  PAW double counting   =        23.34086954      -23.39226011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153514
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243271 eV

  energy without entropy =       -6.77243271  energy(sigma->0) =       -6.77243271


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3744     alpha+bet : -0.0552

 val. band max:      -10.3057675696   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1628497946   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1429177750
 Fermi energy:       -10.2277180731

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1628      0.00000
      3       0.3820      0.00000
      4       0.9558      0.00000
      5       0.9561      0.00000
      6       1.3507      0.00000
      7       1.3876      0.00000
      8       1.3949      0.00000
      9       1.9156      0.00000
     10       2.2860      0.00000
     11       2.2912      0.00000
     12       2.7168      0.00000
     13       2.7170      0.00000
     14       2.7495      0.00000
     15       2.8496      0.00000
     16       2.8857      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
 -2.342  -4.036   0.001  -0.000  -0.009
 -4.036  -6.870   0.003  -0.000  -0.018
  0.001   0.003  -0.338  -0.000  -0.003
 -0.000  -0.000  -0.000  -0.339   0.000
 -0.009  -0.018  -0.003   0.000  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056   0.005   0.368
 -0.410   0.058   0.008  -0.001  -0.052
 -0.056   0.008   0.001  -0.000  -0.007
  0.005  -0.001  -0.000   0.000   0.001
  0.368  -0.052  -0.007   0.001   0.047


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


    CHARGE:  cpu time      0.1362: real time      0.1364
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      16.06402    -2.29002    -2.72849    -2.86929    -0.04104     0.26749
  Hartree    10.59921     8.44673     8.39531    -0.33044    -0.00473     0.03081
  E(xc)      -5.76353    -5.97342    -5.97843    -0.03297    -0.00047     0.00307
  Local     -28.81490   -15.83624   -15.52616     2.01722     0.02885    -0.18806
  n-local    -6.28264    -5.37856    -5.35693     0.14206     0.00203    -0.01324
  augment     0.20844     0.27627     0.27789     0.01067     0.00015    -0.00099
  Kinetic    13.94292    20.71814    20.88001     1.06429     0.01522    -0.09922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03673    -0.02735    -0.02706     0.00153     0.00001    -0.00013
  in kB      -0.05884    -0.04383    -0.04336     0.00246     0.00002    -0.00021
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.06 kB
  Total+kin.    -0.058      -0.044       0.268       0.002       0.001      -0.011

 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
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.311E+01 0.290E+00   -.253E+02 0.387E+01 -.361E+00   0.500E+01 -.767E+00 0.715E-01   0.218E-05 -.233E-06 0.405E-06
   -.203E+02 0.311E+01 -.290E+00   0.253E+02 -.387E+01 0.361E+00   -.500E+01 0.767E+00 -.715E-01   -.218E-05 0.232E-06 -.405E-06
 -----------------------------------------------------------------------------------------------
   -.292E-09 0.387E-10 0.146E-11   0.000E+00 0.000E+00 0.000E+00   -.301E-10 -.113E-10 -.352E-11   0.320E-09 -.543E-10 0.255E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62937      5.05685      4.99470         0.003185     -0.000434      0.000056
      5.37063      4.94315      5.00530        -0.003185      0.000434     -0.000056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243271 eV

  energy  without entropy=       -6.77243271  energy(sigma->0) =       -6.77243271
 d Force = 0.1556821E-05[-0.167E-05, 0.479E-05]  d Energy = 0.5617392E-05-0.406E-05
 d Force =-0.1851684E-05[ 0.160E-01,-0.160E-01]  d Ewald  =-0.1853277E-05 0.159E-08
 


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


    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  =        -6.772433  see above
  kinetic energy EKIN   =         0.089814
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1042.24 K)
  nose potential ES     =        -0.108911
  nose kinetic   EPS    =         0.020552
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770977 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.781 BETA=-0.812
    WAVPRE:  cpu time      0.0833: real time      0.0833
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      2.1189: real time      2.1209


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    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      0.1043: real time      0.1043
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3444: real time      0.3445

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7217381E-05  (-0.5353457E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.53309E-04    rms(broyden)= 0.51563E-04
  rms(prec ) = 0.83806E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550984
  -Hartree energ DENC   =       -27.44119190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254537
  PAW double counting   =        23.34096949      -23.39235958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242484 eV

  energy without entropy =       -6.77242484  energy(sigma->0) =       -6.77242484


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3341: real time      0.3342

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1248834E-05  (-0.7822361E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.34716E-04    rms(broyden)= 0.34594E-04
  rms(prec ) = 0.67436E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5611
  2.5611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550984
  -Hartree energ DENC   =       -27.44118394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254289
  PAW double counting   =        23.34088966      -23.39227976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159120
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242609 eV

  energy without entropy =       -6.77242609  energy(sigma->0) =       -6.77242609


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




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3302: real time      0.3303

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3076885E-05  (-0.3303068E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11050E-04    rms(broyden)= 0.11026E-04
  rms(prec ) = 0.37772E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8271
  0.9940  2.6603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550984
  -Hartree energ DENC   =       -27.44127074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255267
  PAW double counting   =        23.34098450      -23.39237520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151666
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242916 eV

  energy without entropy =       -6.77242916  energy(sigma->0) =       -6.77242916


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




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    CHARGE:  cpu time      0.1021: real time      0.1021
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3294: real time      0.3295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1035154E-05  (-0.4595471E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10908E-04    rms(broyden)= 0.10907E-04
  rms(prec ) = 0.30024E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1421
  5.8376  1.0024  2.5862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550984
  -Hartree energ DENC   =       -27.44126871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255133
  PAW double counting   =        23.34098692      -23.39237757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151844
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243020 eV

  energy without entropy =       -6.77243020  energy(sigma->0) =       -6.77243020


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




--------------------------------------- Iteration     91(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1029: real time      0.1029
    MIXING:  cpu time      0.0985: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3299: real time      0.3300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2432041E-05  (-0.8891405E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.23389E-05    rms(broyden)= 0.23388E-05
  rms(prec ) = 0.33423E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2624
  7.4290  1.0166  2.7690  1.8352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550984
  -Hartree energ DENC   =       -27.44123133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254339
  PAW double counting   =        23.34097118      -23.39236145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243263 eV

  energy without entropy =       -6.77243263  energy(sigma->0) =       -6.77243263


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




--------------------------------------- Iteration     91(   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      0.1297: real time      0.1298

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2851199E-07  (-0.3464606E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550984
  -Hartree energ DENC   =       -27.44124350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254519
  PAW double counting   =        23.34097421      -23.39236465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154017
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243266 eV

  energy without entropy =       -6.77243266  energy(sigma->0) =       -6.77243266


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3744     alpha+bet : -0.0552

 val. band max:      -10.3057700860   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630506077   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1427194784
 Fermi energy:       -10.2277716429

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1631      0.00000
      3       0.3821      0.00000
      4       0.9550      0.00000
      5       0.9559      0.00000
      6       1.3596      0.00000
      7       1.3829      0.00000
      8       1.3910      0.00000
      9       1.9226      0.00000
     10       2.2834      0.00000
     11       2.2866      0.00000
     12       2.7163      0.00000
     13       2.7187      0.00000
     14       2.7479      0.00000
     15       2.8583      0.00000
     16       2.8771      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
 -2.342  -4.036   0.001   0.000  -0.009
 -4.036  -6.870   0.003   0.000  -0.018
  0.001   0.003  -0.338   0.000  -0.003
  0.000   0.000   0.000  -0.339  -0.000
 -0.009  -0.018  -0.003  -0.000  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.009   0.368
 -0.410   0.058   0.008   0.001  -0.052
 -0.056   0.008   0.001   0.000  -0.007
 -0.009   0.001   0.000   0.000  -0.001
  0.368  -0.052  -0.007  -0.001   0.047


------------------------ 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      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      16.05747    -2.29029    -2.72168    -2.86793     0.06831    -0.44533
  Hartree    10.59844     8.44670     8.39611    -0.33029     0.00787    -0.05129
  E(xc)      -5.76360    -5.97342    -5.97835    -0.03296     0.00078    -0.00512
  Local     -28.81027   -15.83606   -15.53098     2.01627    -0.04802     0.31308
  n-local    -6.28231    -5.37854    -5.35726     0.14199    -0.00338     0.02205
  augment     0.20846     0.27626     0.27785     0.01067    -0.00025     0.00165
  Kinetic    13.94534    20.71824    20.87750     1.06379    -0.02533     0.16518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03673    -0.02735    -0.02708     0.00153    -0.00002     0.00023
  in kB      -0.05884    -0.04383    -0.04339     0.00246    -0.00003     0.00036
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.04 kB
  Total+kin.    -0.059      -0.044       0.222       0.002      -0.000       0.002

 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
 -----------------------------------------------------------------------------------------------
   0.203E+02 -.311E+01 -.482E+00   -.253E+02 0.387E+01 0.601E+00   0.500E+01 -.767E+00 -.119E+00   -.311E-06 0.184E-07 -.903E-06
   -.203E+02 0.311E+01 0.482E+00   0.253E+02 -.387E+01 -.601E+00   -.500E+01 0.767E+00 0.119E+00   0.311E-06 -.184E-07 0.903E-06
 -----------------------------------------------------------------------------------------------
   0.920E-10 -.129E-10 -.353E-11   0.000E+00 0.000E+00 0.000E+00   0.123E-10 -.774E-13 -.637E-12   -.549E-10 0.962E-11 -.585E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62944      5.05684      5.00883         0.003188     -0.000435     -0.000088
      5.37056      4.94316      4.99117        -0.003188      0.000435      0.000088
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243266 eV

  energy  without entropy=       -6.77243266  energy(sigma->0) =       -6.77243266
 d Force =-0.1456702E-07[-0.205E-05, 0.202E-05]  d Energy =-0.5452460E-07 0.400E-07
 d Force = 0.2183305E-06[ 0.136E-01,-0.136E-01]  d Ewald  = 0.2184909E-06-0.160E-09
 


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


    POTLOK:  cpu time      0.1378: 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  =        -6.772433  see above
  kinetic energy EKIN   =         0.075085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  871.32 K)
  nose potential ES     =        -0.104262
  nose kinetic   EPS    =         0.030779
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770830 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.733 BETA=-0.764
    WAVPRE:  cpu time      0.0826: 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      2.4615: real time      2.4636


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    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
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3465

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2449370E-05  (-0.3509013E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.21400E-04    rms(broyden)= 0.17629E-04
  rms(prec ) = 0.30363E-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  =        11.04550799
  -Hartree energ DENC   =       -27.44126644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254980
  PAW double counting   =        23.34148296      -23.39287355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151738
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243018 eV

  energy without entropy =       -6.77243018  energy(sigma->0) =       -6.77243018


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0516: real time      0.0517
    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
    --------------------------------------------
      LOOP:  cpu time      0.1306: real time      0.1307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3181984E-06  (-0.1339771E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550799
  -Hartree energ DENC   =       -27.44127181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255045
  PAW double counting   =        23.34148771      -23.39287830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243050 eV

  energy without entropy =       -6.77243050  energy(sigma->0) =       -6.77243050


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3838     alpha+bet : -0.0552

 val. band max:      -10.3057564855   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705591551   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1351973304
 Fermi energy:       -10.2277669181

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1706      0.00000
      3       0.3837      0.00000
      4       0.9514      0.00000
      5       0.9532      0.00000
      6       1.3354      0.00000
      7       1.3767      0.00000
      8       1.3900      0.00000
      9       1.8934      0.00000
     10       2.2729      0.00000
     11       2.2908      0.00000
     12       2.7120      0.00000
     13       2.7157      0.00000
     14       2.7453      0.00000
     15       2.8288      0.00000
     16       2.8756      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
 -2.342  -4.036   0.001   0.001  -0.009
 -4.036  -6.870   0.003   0.001  -0.018
  0.001   0.003  -0.338   0.000  -0.003
  0.001   0.001   0.000  -0.339  -0.001
 -0.009  -0.018  -0.003  -0.001  -0.319
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.021   0.367
 -0.410   0.058   0.008   0.003  -0.052
 -0.056   0.008   0.001   0.000  -0.007
 -0.021   0.003   0.000   0.000  -0.003
  0.367  -0.052  -0.007  -0.003   0.047


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


    CHARGE:  cpu time      0.1471: real time      0.1471
    FORLOC:  cpu time      0.0139: real time      0.0139
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0911: real time      0.0911
    FORHAR:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0992: 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      16.00556    -2.29161    -2.66844    -2.85969     0.16700    -1.08884
  Hartree    10.59235     8.44654     8.40235    -0.32934     0.01923    -0.12539
  E(xc)      -5.76420    -5.97344    -5.97775    -0.03286     0.00192    -0.01251
  Local     -28.77355   -15.83512   -15.56863     2.01047    -0.11740     0.76549
  n-local    -6.27975    -5.37848    -5.35989     0.14158    -0.00826     0.05391
  augment     0.20864     0.27626     0.27760     0.01063    -0.00061     0.00404
  Kinetic    13.96452    20.71873    20.85783     1.06073    -0.06193     0.40385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03670    -0.02737    -0.02719     0.00152    -0.00006     0.00055
  in kB      -0.05880    -0.04386    -0.04356     0.00244    -0.00009     0.00088
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.02 kB
  Total+kin.    -0.058      -0.044       0.174       0.002      -0.002       0.010

 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
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.310E+01 -.118E+01   -.252E+02 0.387E+01 0.147E+01   0.499E+01 -.766E+00 -.291E+00   0.130E-04 -.101E-05 0.322E-06
   -.202E+02 0.310E+01 0.118E+01   0.252E+02 -.387E+01 -.147E+01   -.499E+01 0.766E+00 0.291E+00   -.130E-04 0.101E-05 -.322E-06
 -----------------------------------------------------------------------------------------------
   -.227E-09 0.306E-10 0.349E-10   0.000E+00 0.000E+00 0.000E+00   -.245E-10 -.910E-11 0.721E-11   0.137E-09 -.132E-10 0.534E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62995      5.05675      5.02161         0.003171     -0.000425     -0.000192
      5.37005      4.94325      4.97839        -0.003171      0.000425      0.000192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243050 eV

  energy  without entropy=       -6.77243050  energy(sigma->0) =       -6.77243050
 d Force =-0.2441500E-06[-0.159E-05, 0.110E-05]  d Energy =-0.2159684E-05 0.192E-05
 d Force = 0.1843866E-05[ 0.112E-01,-0.112E-01]  d Ewald  = 0.1844983E-05-0.112E-08
 


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


    POTLOK:  cpu time      0.1390: 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  =        -6.772431  see above
  kinetic energy EKIN   =         0.060816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  705.73 K)
  nose potential ES     =        -0.098800
  nose kinetic   EPS    =         0.039654
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770761 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.697 BETA=-0.728
    WAVPRE:  cpu time      0.0861: real time      0.0861
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.1686: real time      1.1704


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0962: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      0.3476: real time      0.3478

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1699583E-05  (-0.2257897E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.16279E-04    rms(broyden)= 0.12819E-04
  rms(prec ) = 0.37885E-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  =        11.04550505
  -Hartree energ DENC   =       -27.44122231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254452
  PAW double counting   =        23.34208618      -23.39347636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155200
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242848 eV

  energy without entropy =       -6.77242848  energy(sigma->0) =       -6.77242848


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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) :-0.6080761E-06  (-0.1534616E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550505
  -Hartree energ DENC   =       -27.44123868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254655
  PAW double counting   =        23.34213183      -23.39352214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242909 eV

  energy without entropy =       -6.77242909  energy(sigma->0) =       -6.77242909


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3872     alpha+bet : -0.0552

 val. band max:      -10.3057690627   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736173312   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1321517314
 Fermi energy:       -10.2278042166

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1736      0.00000
      3       0.3843      0.00000
      4       0.9497      0.00000
      5       0.9521      0.00000
      6       1.3306      0.00000
      7       1.3726      0.00000
      8       1.3870      0.00000
      9       1.8868      0.00000
     10       2.2684      0.00000
     11       2.2890      0.00000
     12       2.7125      0.00000
     13       2.7137      0.00000
     14       2.7424      0.00000
     15       2.8226      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
 -2.342  -4.036   0.001   0.001  -0.009
 -4.036  -6.870   0.003   0.002  -0.018
  0.001   0.003  -0.338   0.000  -0.003
  0.001   0.002   0.000  -0.339  -0.002
 -0.009  -0.018  -0.003  -0.002  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.033   0.366
 -0.410   0.058   0.008   0.005  -0.052
 -0.056   0.008   0.001   0.001  -0.007
 -0.033   0.005   0.001   0.000  -0.004
  0.366  -0.052  -0.007  -0.004   0.046


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


    CHARGE:  cpu time      0.1341: real time      0.1341
    FORLOC:  cpu time      0.0117: real time      0.0117
    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      0.0962: 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      15.92237    -2.29365    -2.58322    -2.84673     0.25453    -1.65970
  Hartree    10.58259     8.44631     8.41235    -0.32785     0.02931    -0.19114
  E(xc)      -5.76515    -5.97346    -5.97677    -0.03271     0.00292    -0.01907
  Local     -28.71473   -15.83368   -15.62890     2.00136    -0.17894     1.16683
  n-local    -6.27566    -5.37838    -5.36409     0.14094    -0.01259     0.08217
  augment     0.20895     0.27626     0.27729     0.01058    -0.00095     0.00617
  Kinetic    13.99524    20.71949    20.82637     1.05592    -0.09440     0.61560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03664    -0.02735    -0.02723     0.00151    -0.00010     0.00087
  in kB      -0.05871    -0.04382    -0.04362     0.00243    -0.00016     0.00139
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.01 kB
  Total+kin.    -0.058      -0.044       0.129       0.002      -0.002       0.014

 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
 -----------------------------------------------------------------------------------------------
   0.202E+02 -.310E+01 -.180E+01   -.252E+02 0.386E+01 0.225E+01   0.498E+01 -.764E+00 -.445E+00   0.763E-05 0.348E-06 0.200E-05
   -.202E+02 0.310E+01 0.180E+01   0.252E+02 -.386E+01 -.225E+01   -.498E+01 0.764E+00 0.445E+00   -.763E-05 -.348E-06 -.200E-05
 -----------------------------------------------------------------------------------------------
   0.209E-09 -.314E-10 -.771E-10   0.000E+00 0.000E+00 0.000E+00   0.234E-10 -.138E-11 -.108E-10   -.136E-09 0.121E-10 0.135E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63077      5.05662      5.03301         0.003161     -0.000425     -0.000249
      5.36923      4.94338      4.96699        -0.003161      0.000425      0.000249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242909 eV

  energy  without entropy=       -6.77242909  energy(sigma->0) =       -6.77242909
 d Force = 0.2855197E-06[-0.379E-06, 0.950E-06]  d Energy =-0.1409706E-05 0.170E-05
 d Force = 0.2944671E-05[ 0.891E-02,-0.890E-02]  d Ewald  = 0.2946103E-05-0.143E-08
 


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


    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  =        -6.772429  see above
  kinetic energy EKIN   =         0.048157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  558.83 K)
  nose potential ES     =        -0.092759
  nose kinetic   EPS    =         0.046275
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770757 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.673 BETA=-0.704
    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      1.1328: real time      1.1342


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1022: real time      0.1022
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3415

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3896566E-05  (-0.1137102E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.92565E-05    rms(broyden)= 0.66564E-05
  rms(prec ) = 0.10389E-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  =        11.04550140
  -Hartree energ DENC   =       -27.44130516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255496
  PAW double counting   =        23.34317615      -23.39456723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243238 eV

  energy without entropy =       -6.77243238  energy(sigma->0) =       -6.77243238


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    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      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7281624E-07  (-0.6457412E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550140
  -Hartree energ DENC   =       -27.44127629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255057
  PAW double counting   =        23.34308974      -23.39448050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150381
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243245 eV

  energy without entropy =       -6.77243245  energy(sigma->0) =       -6.77243245


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057519027   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649079504   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1408439523
 Fermi energy:       -10.2277162207

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1649      0.00000
      3       0.3818      0.00000
      4       0.9554      0.00000
      5       0.9564      0.00000
      6       1.3434      0.00000
      7       1.3848      0.00000
      8       1.3964      0.00000
      9       1.9065      0.00000
     10       2.2840      0.00000
     11       2.2936      0.00000
     12       2.7107      0.00000
     13       2.7190      0.00000
     14       2.7520      0.00000
     15       2.8384      0.00000
     16       2.8834      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
 -2.342  -4.036   0.001   0.001  -0.009
 -4.036  -6.870   0.003   0.002  -0.018
  0.001   0.003  -0.338   0.000  -0.003
  0.001   0.002   0.000  -0.339  -0.002
 -0.009  -0.018  -0.003  -0.002  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.043   0.365
 -0.410   0.058   0.008   0.006  -0.052
 -0.056   0.008   0.001   0.001  -0.007
 -0.043   0.006   0.001   0.001  -0.005
  0.365  -0.052  -0.007  -0.005   0.046


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    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      15.81997    -2.29613    -2.47834    -2.83086     0.33125    -2.16017
  Hartree    10.57058     8.44601     8.42464    -0.32602     0.03815    -0.24878
  E(xc)      -5.76632    -5.97349    -5.97558    -0.03253     0.00381    -0.02482
  Local     -28.64231   -15.83192   -15.70306     1.99020    -0.23288     1.51868
  n-local    -6.27060    -5.37825    -5.36926     0.14015    -0.01638     0.10695
  augment     0.20932     0.27627     0.27690     0.01053    -0.00124     0.00804
  Kinetic    14.03301    20.72038    20.78765     1.05003    -0.12286     0.80127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03662    -0.02738    -0.02730     0.00151    -0.00014     0.00117
  in kB      -0.05867    -0.04386    -0.04374     0.00241    -0.00023     0.00187
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.00 kB
  Total+kin.    -0.057      -0.044       0.091       0.002      -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
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.309E+01 -.236E+01   -.251E+02 0.385E+01 0.294E+01   0.497E+01 -.762E+00 -.581E+00   0.125E-04 -.167E-05 -.212E-05
   -.201E+02 0.309E+01 0.236E+01   0.251E+02 -.385E+01 -.294E+01   -.497E+01 0.762E+00 0.581E+00   -.125E-04 0.167E-05 0.212E-05
 -----------------------------------------------------------------------------------------------
   -.738E-09 0.897E-10 0.965E-10   0.000E+00 0.000E+00 0.000E+00   -.795E-10 -.493E-11 0.123E-10   0.501E-09 -.465E-10 -.878E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63179      5.05646      5.04308         0.003125     -0.000428     -0.000315
      5.36821      4.94354      4.95692        -0.003125      0.000428      0.000315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243245 eV

  energy  without entropy=       -6.77243245  energy(sigma->0) =       -6.77243245
 d Force = 0.8279054E-06[ 0.129E-06, 0.153E-05]  d Energy = 0.3361306E-05-0.253E-05
 d Force = 0.3649672E-05[ 0.699E-02,-0.698E-02]  d Ewald  = 0.3651072E-05-0.140E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.037582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.12 K)
  nose potential ES     =        -0.086349
  nose kinetic   EPS    =         0.050403
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770797 eV

  maximum distance moved by ions :      0.89E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.659 BETA=-0.689
    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      1.1259: real time      1.1273


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0689
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3373793E-07  (-0.8854184E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.20066E-04    rms(broyden)= 0.19576E-04
  rms(prec ) = 0.25114E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549751
  -Hartree energ DENC   =       -27.44119962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254031
  PAW double counting   =        23.34367122      -23.39506118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156702
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243235 eV

  energy without entropy =       -6.77243235  energy(sigma->0) =       -6.77243235


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1336: real time      0.1338

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1718628E-06  (-0.1111729E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549751
  -Hartree energ DENC   =       -27.44120756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254124
  PAW double counting   =        23.34368927      -23.39507937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156003
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243252 eV

  energy without entropy =       -6.77243252  energy(sigma->0) =       -6.77243252


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3793     alpha+bet : -0.0552

 val. band max:      -10.3057800169   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676648690   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1381151479
 Fermi energy:       -10.2278286572

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1677      0.00000
      3       0.3800      0.00000
      4       0.9544      0.00000
      5       0.9573      0.00000
      6       1.3552      0.00000
      7       1.3743      0.00000
      8       1.3875      0.00000
      9       1.9196      0.00000
     10       2.2658      0.00000
     11       2.2803      0.00000
     12       2.7080      0.00000
     13       2.7194      0.00000
     14       2.7509      0.00000
     15       2.8496      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
 -2.342  -4.036   0.001   0.001  -0.009
 -4.036  -6.870   0.003   0.003  -0.018
  0.001   0.003  -0.338   0.000  -0.003
  0.001   0.003   0.000  -0.338  -0.003
 -0.009  -0.018  -0.003  -0.003  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.052   0.364
 -0.410   0.058   0.008   0.007  -0.051
 -0.056   0.008   0.001   0.001  -0.007
 -0.052   0.007   0.001   0.001  -0.006
  0.364  -0.051  -0.007  -0.006   0.046


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    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      0.0841
    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      15.70765    -2.29883    -2.36332    -2.81352     0.39803    -2.59585
  Hartree    10.55742     8.44570     8.43813    -0.32402     0.04584    -0.29895
  E(xc)      -5.76760    -5.97351    -5.97425    -0.03233     0.00457    -0.02982
  Local     -28.56290   -15.83001   -15.78440     1.97801    -0.27983     1.82498
  n-local    -6.26507    -5.37812    -5.37493     0.13929    -0.01968     0.12852
  augment     0.20973     0.27629     0.27651     0.01047    -0.00149     0.00966
  Kinetic    14.07447    20.72141    20.74523     1.04360    -0.14762     0.96286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03655    -0.02733    -0.02729     0.00150    -0.00017     0.00139
  in kB      -0.05857    -0.04378    -0.04372     0.00241    -0.00028     0.00223
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.    -0.057      -0.044       0.060       0.002      -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
 -----------------------------------------------------------------------------------------------
   0.201E+02 -.308E+01 -.284E+01   -.250E+02 0.384E+01 0.354E+01   0.495E+01 -.759E+00 -.700E+00   -.129E-04 0.140E-05 0.303E-05
   -.201E+02 0.308E+01 0.284E+01   0.250E+02 -.384E+01 -.354E+01   -.495E+01 0.759E+00 0.700E+00   0.129E-04 -.140E-05 -.303E-05
 -----------------------------------------------------------------------------------------------
   0.611E-09 -.800E-10 -.578E-10   0.000E+00 0.000E+00 0.000E+00   0.650E-10 -.884E-11 0.345E-11   -.438E-09 0.523E-10 0.290E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63290      5.05629      5.05193         0.003136     -0.000443     -0.000388
      5.36710      4.94371      4.94807        -0.003136      0.000443      0.000388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243252 eV

  energy  without entropy=       -6.77243252  energy(sigma->0) =       -6.77243252
 d Force = 0.9245024E-06[ 0.300E-06, 0.155E-05]  d Energy = 0.6530858E-07 0.859E-06
 d Force = 0.3887274E-05[ 0.542E-02,-0.542E-02]  d Ewald  = 0.3888420E-05-0.115E-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  =        -6.772433  see above
  kinetic energy EKIN   =         0.029102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.72 K)
  nose potential ES     =        -0.079743
  nose kinetic   EPS    =         0.052224
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770849 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.681
    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      1.1378: real time      1.1394


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3466

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4864192E-07  (-0.9495968E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.72052E-05    rms(broyden)= 0.64548E-05
  rms(prec ) = 0.21363E-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  =        11.04549355
  -Hartree energ DENC   =       -27.44126619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255066
  PAW double counting   =        23.34455662      -23.39594726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150611
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243230 eV

  energy without entropy =       -6.77243230  energy(sigma->0) =       -6.77243230


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2487488E-06  (-0.7425704E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549355
  -Hartree energ DENC   =       -27.44124897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254789
  PAW double counting   =        23.34452768      -23.39591815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152096
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243255 eV

  energy without entropy =       -6.77243255  energy(sigma->0) =       -6.77243255


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3824     alpha+bet : -0.0552

 val. band max:      -10.3057604822   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705466635   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1352138187
 Fermi energy:       -10.2278242931

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1705      0.00000
      3       0.3799      0.00000
      4       0.9532      0.00000
      5       0.9558      0.00000
      6       1.3529      0.00000
      7       1.3675      0.00000
      8       1.3858      0.00000
      9       1.9202      0.00000
     10       2.2566      0.00000
     11       2.2765      0.00000
     12       2.7107      0.00000
     13       2.7173      0.00000
     14       2.7455      0.00000
     15       2.8443      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
 -2.342  -4.036   0.001   0.001  -0.009
 -4.036  -6.870   0.003   0.003  -0.018
  0.001   0.003  -0.338   0.000  -0.003
  0.001   0.003   0.000  -0.338  -0.003
 -0.009  -0.018  -0.003  -0.003  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.059   0.363
 -0.410   0.058   0.008   0.008  -0.051
 -0.056   0.008   0.001   0.001  -0.007
 -0.059   0.008   0.001   0.001  -0.007
  0.363  -0.051  -0.007  -0.007   0.045


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


    CHARGE:  cpu time      0.1340: real time      0.1348
    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      0.0115: 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      15.59203    -2.30161    -2.24493    -2.79571     0.45598    -2.97396
  Hartree    10.54386     8.44537     8.45201    -0.32197     0.05252    -0.34250
  E(xc)      -5.76893    -5.97355    -5.97290    -0.03213     0.00524    -0.03417
  Local     -28.48113   -15.82804   -15.86812     1.96549    -0.32057     2.09080
  n-local    -6.25937    -5.37797    -5.38077     0.13841    -0.02255     0.14724
  augment     0.21016     0.27630     0.27610     0.01040    -0.00170     0.01106
  Kinetic    14.11714    20.72241    20.70151     1.03699    -0.16912     1.10311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03650    -0.02734    -0.02735     0.00149    -0.00019     0.00157
  in kB      -0.05849    -0.04381    -0.04382     0.00239    -0.00031     0.00252
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.057      -0.044       0.036       0.002      -0.002       0.014

 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
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.307E+01 -.326E+01   -.249E+02 0.382E+01 0.407E+01   0.494E+01 -.757E+00 -.805E+00   -.265E-05 -.490E-06 0.526E-06
   -.200E+02 0.307E+01 0.326E+01   0.249E+02 -.382E+01 -.407E+01   -.494E+01 0.757E+00 0.805E+00   0.265E-05 0.490E-06 -.526E-06
 -----------------------------------------------------------------------------------------------
   -.690E-09 0.146E-09 0.115E-09   0.000E+00 0.000E+00 0.000E+00   -.698E-10 0.232E-10 0.143E-10   0.527E-09 -.701E-10 -.586E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63406      5.05611      5.05968         0.003110     -0.000445     -0.000477
      5.36594      4.94389      4.94032        -0.003110      0.000445      0.000477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243255 eV

  energy  without entropy=       -6.77243255  energy(sigma->0) =       -6.77243255
 d Force = 0.6575971E-06[-0.655E-07, 0.138E-05]  d Energy = 0.2824416E-07 0.629E-06
 d Force = 0.3955729E-05[ 0.419E-02,-0.418E-02]  d Ewald  = 0.3956633E-05-0.904E-09
 


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


    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  =        -6.772433  see above
  kinetic energy EKIN   =         0.022484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.91 K)
  nose potential ES     =        -0.073082
  nose kinetic   EPS    =         0.052127
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770903 eV

  maximum distance moved by ions :      0.69E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.651 BETA=-0.679
    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      1.1298: real time      1.1319


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    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
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3391: real time      0.3392

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1515861E-05  (-0.1162849E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.10062E-04    rms(broyden)= 0.98645E-05
  rms(prec ) = 0.12311E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548963
  -Hartree energ DENC   =       -27.44119481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253921
  PAW double counting   =        23.34515471      -23.39654445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243381 eV

  energy without entropy =       -6.77243381  energy(sigma->0) =       -6.77243381


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0474: real time      0.0474
     EDDAV:  cpu time      0.0350: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1335: real time      0.1336

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8595082E-07  (-0.1425349E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548963
  -Hartree energ DENC   =       -27.44121677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254233
  PAW double counting   =        23.34518669      -23.39657669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243390 eV

  energy without entropy =       -6.77243390  energy(sigma->0) =       -6.77243390


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3772     alpha+bet : -0.0552

 val. band max:      -10.3057727568   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653491300   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404236267
 Fermi energy:       -10.2278074495

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1653      0.00000
      3       0.3821      0.00000
      4       0.9538      0.00000
      5       0.9554      0.00000
      6       1.3605      0.00000
      7       1.3755      0.00000
      8       1.3875      0.00000
      9       1.9261      0.00000
     10       2.2682      0.00000
     11       2.2826      0.00000
     12       2.7164      0.00000
     13       2.7186      0.00000
     14       2.7455      0.00000
     15       2.8538      0.00000
     16       2.8715      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.003  -0.018
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.003   0.001  -0.338  -0.003
 -0.009  -0.018  -0.003  -0.003  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.056  -0.066   0.362
 -0.410   0.058   0.008   0.009  -0.051
 -0.056   0.008   0.001   0.001  -0.007
 -0.066   0.009   0.001   0.002  -0.008
  0.362  -0.051  -0.007  -0.008   0.045


------------------------ 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      0.0131: real time      0.0130
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0117: 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      15.47751    -2.30435    -2.12767    -2.77809     0.50626    -3.30205
  Hartree    10.53043     8.44505     8.46577    -0.31994     0.05831    -0.38028
  E(xc)      -5.77023    -5.97358    -5.97156    -0.03192     0.00582    -0.03794
  Local     -28.40015   -15.82610   -15.95104     1.95310    -0.35591     2.32147
  n-local    -6.25373    -5.37784    -5.38655     0.13754    -0.02504     0.16348
  augment     0.21057     0.27631     0.27567     0.01034    -0.00188     0.01227
  Kinetic    14.15943    20.72344    20.65823     1.03046    -0.18776     1.22480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03643    -0.02731    -0.02742     0.00148    -0.00021     0.00174
  in kB      -0.05837    -0.04376    -0.04392     0.00237    -0.00033     0.00279
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.057      -0.044       0.017       0.002      -0.002       0.013

 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
 -----------------------------------------------------------------------------------------------
   0.199E+02 -.306E+01 -.363E+01   -.249E+02 0.381E+01 0.453E+01   0.492E+01 -.754E+00 -.897E+00   -.807E-05 0.997E-06 -.217E-05
   -.199E+02 0.306E+01 0.363E+01   0.249E+02 -.381E+01 -.453E+01   -.492E+01 0.754E+00 0.897E+00   0.807E-05 -.996E-06 0.217E-05
 -----------------------------------------------------------------------------------------------
   0.161E-08 -.250E-09 -.267E-09   0.000E+00 0.000E+00 0.000E+00   0.410E-09 -.110E-09 0.105E-10   -.118E-08 0.152E-09 0.133E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63520      5.05593      5.06648         0.003108     -0.000448     -0.000544
      5.36480      4.94407      4.93352        -0.003108      0.000448      0.000544
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243390 eV

  energy  without entropy=       -6.77243390  energy(sigma->0) =       -6.77243390
 d Force = 0.3435763E-06[-0.115E-06, 0.802E-06]  d Energy = 0.1353063E-05-0.101E-05
 d Force = 0.3920836E-05[ 0.324E-02,-0.323E-02]  d Ewald  = 0.3921533E-05-0.697E-09
 


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


    POTLOK:  cpu time      0.1353: real time      0.1353


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


           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  =        -6.772434  see above
  kinetic energy EKIN   =         0.017405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  201.97 K)
  nose potential ES     =        -0.066474
  nose kinetic   EPS    =         0.050550
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770953 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.655 BETA=-0.681
    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      1.1282: real time      1.1297


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0955: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3407: real time      0.3408

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9722898E-07  (-0.1234005E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.42868E-05    rms(broyden)= 0.40356E-05
  rms(prec ) = 0.10218E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548594
  -Hartree energ DENC   =       -27.44127828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255141
  PAW double counting   =        23.34589385      -23.39728461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148846
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243372 eV

  energy without entropy =       -6.77243372  energy(sigma->0) =       -6.77243372


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




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0472: real time      0.0472
     EDDAV:  cpu time      0.0351: real time      0.0351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1327: real time      0.1328

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1006502E-06  (-0.2780993E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548594
  -Hartree energ DENC   =       -27.44126501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254944
  PAW double counting   =        23.34587077      -23.39726134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150005
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243382 eV

  energy without entropy =       -6.77243382  energy(sigma->0) =       -6.77243382


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3057500257   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659478379   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1398021878
 Fermi energy:       -10.2277316969

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1659      0.00000
      3       0.3828      0.00000
      4       0.9537      0.00000
      5       0.9551      0.00000
      6       1.3455      0.00000
      7       1.3817      0.00000
      8       1.3926      0.00000
      9       1.9080      0.00000
     10       2.2793      0.00000
     11       2.2878      0.00000
     12       2.7157      0.00000
     13       2.7165      0.00000
     14       2.7469      0.00000
     15       2.8398      0.00000
     16       2.8804      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.003  -0.018
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.003   0.001  -0.338  -0.004
 -0.009  -0.018  -0.003  -0.004  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055  -0.072   0.361
 -0.410   0.058   0.008   0.010  -0.051
 -0.055   0.008   0.001   0.001  -0.007
 -0.072   0.010   0.001   0.002  -0.009
  0.361  -0.051  -0.007  -0.009   0.045


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


    CHARGE:  cpu time      0.1334: real time      0.1335
    FORLOC:  cpu time      0.0117: real time      0.0117
    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      0.0118
    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      15.36679    -2.30699    -2.01431    -2.76107     0.54997    -3.58734
  Hartree    10.51743     8.44473     8.47906    -0.31798     0.06334    -0.41314
  E(xc)      -5.77151    -5.97362    -5.97027    -0.03173     0.00632    -0.04122
  Local     -28.32184   -15.82423   -16.03120     1.94114    -0.38665     2.52203
  n-local    -6.24827    -5.37770    -5.39214     0.13670    -0.02720     0.17760
  augment     0.21097     0.27632     0.27522     0.01027    -0.00203     0.01332
  Kinetic    14.20030    20.72440    20.61635     1.02414    -0.20398     1.33062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03638    -0.02734    -0.02755     0.00147    -0.00022     0.00188
  in kB      -0.05828    -0.04380    -0.04413     0.00235    -0.00036     0.00301
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.057      -0.044       0.003       0.002      -0.002       0.012

 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
 -----------------------------------------------------------------------------------------------
   0.199E+02 -.305E+01 -.396E+01   -.248E+02 0.380E+01 0.494E+01   0.491E+01 -.752E+00 -.977E+00   0.110E-04 -.133E-05 -.880E-06
   -.199E+02 0.305E+01 0.396E+01   0.248E+02 -.380E+01 -.494E+01   -.491E+01 0.752E+00 0.977E+00   -.110E-04 0.133E-05 0.879E-06
 -----------------------------------------------------------------------------------------------
   -.187E-08 0.278E-09 0.344E-09   0.000E+00 0.000E+00 0.000E+00   -.194E-09 0.284E-10 0.404E-10   0.136E-08 -.158E-09 -.196E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63631      5.05575      5.07244         0.003068     -0.000441     -0.000605
      5.36369      4.94425      4.92756        -0.003068      0.000441      0.000605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243382 eV

  energy  without entropy=       -6.77243382  energy(sigma->0) =       -6.77243382
 d Force = 0.1617768E-06[-0.243E-06, 0.567E-06]  d Energy =-0.8252957E-07 0.244E-06
 d Force = 0.3684989E-05[ 0.251E-02,-0.251E-02]  d Ewald  = 0.3685496E-05-0.507E-09
 


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


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.013544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  157.17 K)
  nose potential ES     =        -0.060004
  nose kinetic   EPS    =         0.047902
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770992 eV

  maximum distance moved by ions :      0.54E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.663 BETA=-0.687
    WAVPRE:  cpu time      0.0828: real time      0.0829
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1288: real time      1.1304


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0674
    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      0.1024: real time      0.1025
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3430: real time      0.3431

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4304014E-06  (-0.8101473E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.63409E-05    rms(broyden)= 0.62644E-05
  rms(prec ) = 0.15437E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548243
  -Hartree energ DENC   =       -27.44117875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253774
  PAW double counting   =        23.34631399      -23.39770359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157153
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243328 eV

  energy without entropy =       -6.77243328  energy(sigma->0) =       -6.77243328


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




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    SETDIJ:  cpu time      0.0474: real time      0.0474
     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) :-0.1430093E-06  (-0.3149729E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548243
  -Hartree energ DENC   =       -27.44120602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254154
  PAW double counting   =        23.34637054      -23.39776044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154791
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243343 eV

  energy without entropy =       -6.77243343  energy(sigma->0) =       -6.77243343


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057739559   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678271139   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379468420
 Fermi energy:       -10.2277665911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1678      0.00000
      3       0.3820      0.00000
      4       0.9542      0.00000
      5       0.9558      0.00000
      6       1.3401      0.00000
      7       1.3800      0.00000
      8       1.3927      0.00000
      9       1.8985      0.00000
     10       2.2778      0.00000
     11       2.2911      0.00000
     12       2.7095      0.00000
     13       2.7182      0.00000
     14       2.7495      0.00000
     15       2.8335      0.00000
     16       2.8786      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.004  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.004   0.001  -0.338  -0.004
 -0.009  -0.017  -0.003  -0.004  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055  -0.077   0.360
 -0.410   0.058   0.008   0.011  -0.051
 -0.055   0.008   0.001   0.001  -0.007
 -0.077   0.011   0.001   0.002  -0.010
  0.360  -0.051  -0.007  -0.010   0.045


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


    CHARGE:  cpu time      0.1344: 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      0.0827: real time      0.0827
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0951: 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      15.26135    -2.30950    -1.90637    -2.74488     0.58812    -3.83633
  Hartree    10.50507     8.44445     8.49173    -0.31612     0.06774    -0.44181
  E(xc)      -5.77270    -5.97363    -5.96902    -0.03154     0.00676    -0.04408
  Local     -28.24730   -15.82246   -16.10754     1.92975    -0.41347     2.69709
  n-local    -6.24308    -5.37758    -5.39746     0.13589    -0.02909     0.18993
  augment     0.21136     0.27632     0.27480     0.01021    -0.00218     0.01425
  Kinetic    14.23924    20.72535    20.57652     1.01814    -0.21813     1.42299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03630    -0.02730    -0.02760     0.00145    -0.00024     0.00202
  in kB      -0.05817    -0.04374    -0.04422     0.00233    -0.00039     0.00323
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.057      -0.044      -0.008       0.002      -0.002       0.011

 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
 -----------------------------------------------------------------------------------------------
   0.198E+02 -.304E+01 -.425E+01   -.247E+02 0.379E+01 0.529E+01   0.489E+01 -.750E+00 -.105E+01   -.550E-05 0.145E-05 0.352E-05
   -.198E+02 0.304E+01 0.425E+01   0.247E+02 -.379E+01 -.529E+01   -.489E+01 0.750E+00 0.105E+01   0.550E-05 -.145E-05 -.352E-05
 -----------------------------------------------------------------------------------------------
   0.325E-08 -.480E-09 -.688E-09   0.000E+00 0.000E+00 0.000E+00   0.381E-09 -.441E-10 -.831E-10   -.249E-08 0.378E-09 0.489E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63737      5.05559      5.07769         0.003052     -0.000430     -0.000664
      5.36263      4.94441      4.92231        -0.003052      0.000430      0.000664
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243343 eV

  energy  without entropy=       -6.77243343  energy(sigma->0) =       -6.77243343
 d Force =-0.2921865E-07[-0.360E-06, 0.301E-06]  d Energy =-0.3880423E-06 0.359E-06
 d Force = 0.3527223E-05[ 0.196E-02,-0.196E-02]  d Ewald  = 0.3517697E-05 0.953E-08
 


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


    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  =        -6.772433  see above
  kinetic energy EKIN   =         0.010622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  123.26 K)
  nose potential ES     =        -0.053736
  nose kinetic   EPS    =         0.044525
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771023 eV

  maximum distance moved by ions :      0.48E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.674 BETA=-0.695
    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      1.1223: real time      1.1240


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    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      0.1029: real time      0.1029
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4168457E-06  (-0.5495039E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.85488E-05    rms(broyden)= 0.85220E-05
  rms(prec ) = 0.12421E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547919
  -Hartree energ DENC   =       -27.44132210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255817
  PAW double counting   =        23.34709753      -23.39848873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144419
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243370 eV

  energy without entropy =       -6.77243370  energy(sigma->0) =       -6.77243370


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




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0262: real time      0.0262
       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) :-0.7000009E-07  (-0.2097629E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547919
  -Hartree energ DENC   =       -27.44127565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255136
  PAW double counting   =        23.34699782      -23.39838855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148437
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243377 eV

  energy without entropy =       -6.77243377  energy(sigma->0) =       -6.77243377


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3777     alpha+bet : -0.0552

 val. band max:      -10.3057421839   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654310681   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1403111158
 Fermi energy:       -10.2277156270

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1654      0.00000
      3       0.3812      0.00000
      4       0.9553      0.00000
      5       0.9577      0.00000
      6       1.3447      0.00000
      7       1.3833      0.00000
      8       1.3946      0.00000
      9       1.9034      0.00000
     10       2.2825      0.00000
     11       2.2928      0.00000
     12       2.7079      0.00000
     13       2.7192      0.00000
     14       2.7532      0.00000
     15       2.8388      0.00000
     16       2.8818      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.004  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.004   0.001  -0.338  -0.004
 -0.009  -0.017  -0.003  -0.004  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055  -0.082   0.359
 -0.410   0.058   0.008   0.012  -0.051
 -0.055   0.008   0.001   0.002  -0.007
 -0.082   0.012   0.002   0.002  -0.010
  0.359  -0.051  -0.007  -0.010   0.044


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


    CHARGE:  cpu time      0.1339: real time      0.1339
    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      0.0117: 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      15.16186    -2.31187    -1.80452    -2.72961     0.62158    -4.05473
  Hartree    10.49339     8.44416     8.50366    -0.31436     0.07159    -0.46697
  E(xc)      -5.77385    -5.97367    -5.96787    -0.03137     0.00714    -0.04659
  Local     -28.17692   -15.82077   -16.17955     1.91902    -0.43699     2.85062
  n-local    -6.23816    -5.37745    -5.40247     0.13514    -0.03074     0.20074
  augment     0.21173     0.27633     0.27441     0.01014    -0.00231     0.01507
  Kinetic    14.27594    20.72619    20.53889     1.01247    -0.23054     1.50399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03627    -0.02734    -0.02771     0.00143    -0.00026     0.00213
  in kB      -0.05811    -0.04381    -0.04440     0.00230    -0.00042     0.00341
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.057      -0.044      -0.016       0.002      -0.001       0.010

 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
 -----------------------------------------------------------------------------------------------
   0.198E+02 -.303E+01 -.450E+01   -.246E+02 0.378E+01 0.561E+01   0.488E+01 -.748E+00 -.111E+01   0.156E-04 -.209E-05 -.221E-05
   -.198E+02 0.303E+01 0.450E+01   0.246E+02 -.378E+01 -.561E+01   -.488E+01 0.748E+00 0.111E+01   -.156E-04 0.209E-05 0.221E-05
 -----------------------------------------------------------------------------------------------
   -.596E-08 0.891E-09 0.128E-08   0.000E+00 0.000E+00 0.000E+00   -.651E-09 0.909E-10 0.142E-09   0.446E-08 -.660E-09 -.850E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63838      5.05543      5.08234         0.002997     -0.000415     -0.000697
      5.36162      4.94457      4.91766        -0.002997      0.000415      0.000697
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243377 eV

  energy  without entropy=       -6.77243377  energy(sigma->0) =       -6.77243377
 d Force =-0.1255360E-06[-0.337E-06, 0.859E-07]  d Energy = 0.3438364E-06-0.469E-06
 d Force = 0.3222942E-05[ 0.155E-02,-0.154E-02]  d Ewald  = 0.3233085E-05-0.101E-07
 


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


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.008411
  kin. lattice  EKIN_LAT=         0.000000  (temperature   97.60 K)
  nose potential ES     =        -0.047717
  nose kinetic   EPS    =         0.040694
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771047 eV

  maximum distance moved by ions :      0.42E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.686 BETA=-0.705
    WAVPRE:  cpu time      0.0831: 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      1.1226: real time      1.1241


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1015: real time      0.1016
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3426

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1654208E-06  (-0.3694957E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.55649E-05    rms(broyden)= 0.55426E-05
  rms(prec ) = 0.74112E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547620
  -Hartree energ DENC   =       -27.44116835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253594
  PAW double counting   =        23.34721816      -23.39860772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157453
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243387 eV

  energy without entropy =       -6.77243387  energy(sigma->0) =       -6.77243387


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




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1241: real time      0.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2207683E-07  (-0.1244551E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547620
  -Hartree energ DENC   =       -27.44119925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254041
  PAW double counting   =        23.34729406      -23.39868392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154781
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243389 eV

  energy without entropy =       -6.77243389  energy(sigma->0) =       -6.77243389


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3745     alpha+bet : -0.0552

 val. band max:      -10.3057739062   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632637132   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1425101930
 Fermi energy:       -10.2277864334

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1633      0.00000
      3       0.3807      0.00000
      4       0.9560      0.00000
      5       0.9582      0.00000
      6       1.3606      0.00000
      7       1.3821      0.00000
      8       1.3909      0.00000
      9       1.9193      0.00000
     10       2.2811      0.00000
     11       2.2872      0.00000
     12       2.7100      0.00000
     13       2.7205      0.00000
     14       2.7521      0.00000
     15       2.8580      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.004  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.004   0.001  -0.338  -0.004
 -0.009  -0.017  -0.003  -0.004  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055  -0.086   0.358
 -0.410   0.058   0.008   0.012  -0.051
 -0.055   0.008   0.001   0.002  -0.007
 -0.086   0.012   0.002   0.003  -0.011
  0.358  -0.051  -0.007  -0.011   0.044


------------------------ 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      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0117: 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      15.06846    -2.31409    -1.70890    -2.71528     0.65110    -4.24741
  Hartree    10.48246     8.44391     8.51488    -0.31271     0.07499    -0.48916
  E(xc)      -5.77491    -5.97368    -5.96677    -0.03120     0.00748    -0.04881
  Local     -28.11090   -15.81921   -16.24717     1.90895    -0.45774     2.98609
  n-local    -6.23357    -5.37735    -5.40719     0.13443    -0.03220     0.21028
  augment     0.21208     0.27635     0.27405     0.01009    -0.00242     0.01578
  Kinetic    14.31043    20.72704    20.50363     1.00716    -0.24149     1.57546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03621    -0.02729    -0.02772     0.00142    -0.00028     0.00224
  in kB      -0.05801    -0.04372    -0.04441     0.00228    -0.00045     0.00358
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.057      -0.044      -0.022       0.002      -0.001       0.009

 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
 -----------------------------------------------------------------------------------------------
   0.197E+02 -.302E+01 -.473E+01   -.246E+02 0.377E+01 0.589E+01   0.486E+01 -.746E+00 -.117E+01   -.102E-04 0.146E-05 0.249E-05
   -.197E+02 0.302E+01 0.473E+01   0.246E+02 -.377E+01 -.589E+01   -.486E+01 0.746E+00 0.117E+01   0.102E-04 -.146E-05 -.249E-05
 -----------------------------------------------------------------------------------------------
   0.563E-08 -.858E-09 -.133E-08   0.000E+00 0.000E+00 0.000E+00   0.670E-09 -.103E-09 -.150E-09   -.429E-08 0.656E-09 0.105E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.63932      5.05529      5.08648         0.003000     -0.000409     -0.000724
      5.36068      4.94471      4.91352        -0.003000      0.000409      0.000724
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243389 eV

  energy  without entropy=       -6.77243389  energy(sigma->0) =       -6.77243389
 d Force =-0.9259619E-07[-0.201E-06, 0.161E-07]  d Energy = 0.1174976E-06-0.210E-06
 d Force = 0.2995580E-05[ 0.123E-02,-0.123E-02]  d Ewald  = 0.2995781E-05-0.202E-09
 


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


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.006735
  kin. lattice  EKIN_LAT=         0.000000  (temperature   78.15 K)
  nose potential ES     =        -0.041985
  nose kinetic   EPS    =         0.036620
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771064 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      0.0828: 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      1.1226: real time      1.1241


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    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      0.1025: real time      0.1026
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3406: real time      0.3407

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6399910E-05  (-0.6162364E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.99603E-03    rms(broyden)= 0.98902E-03
  rms(prec ) = 0.11087E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547337
  -Hartree energ DENC   =       -27.44123021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254767
  PAW double counting   =        23.34735992      -23.39875011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151453
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242747 eV

  energy without entropy =       -6.77242747  energy(sigma->0) =       -6.77242747


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




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: 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      0.1079: real time      0.1080
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3347: real time      0.3348

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2436723E-05  (-0.1195408E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.64443E-03    rms(broyden)= 0.64375E-03
  rms(prec ) = 0.72659E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7443
  2.7443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547337
  -Hartree energ DENC   =       -27.44114796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253499
  PAW double counting   =        23.34752596      -23.39891543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158726
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242990 eV

  energy without entropy =       -6.77242990  energy(sigma->0) =       -6.77242990


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




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0310: real time      0.0310
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1076
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3354: real time      0.3355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1755947E-05  (-0.1251247E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.47425E-04    rms(broyden)= 0.46816E-04
  rms(prec ) = 0.79118E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
  1.0339  2.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547337
  -Hartree energ DENC   =       -27.44125452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254964
  PAW double counting   =        23.34792225      -23.39931258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149623
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243166 eV

  energy without entropy =       -6.77243166  energy(sigma->0) =       -6.77243166


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




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0265: real time      0.0265
       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) :-0.4407688E-06  (-0.8445049E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547337
  -Hartree energ DENC   =       -27.44124514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254801
  PAW double counting   =        23.34784326      -23.39923351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150451
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243210 eV

  energy without entropy =       -6.77243210  energy(sigma->0) =       -6.77243210


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.3057522540   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1626966459   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1430556082
 Fermi energy:       -10.2277559499

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1627      0.00000
      3       0.3800      0.00000
      4       0.9563      0.00000
      5       0.9647      0.00000
      6       1.3612      0.00000
      7       1.3808      0.00000
      8       1.3904      0.00000
      9       1.9037      0.00000
     10       2.2821      0.00000
     11       2.2912      0.00000
     12       2.6964      0.00000
     13       2.7225      0.00000
     14       2.7694      0.00000
     15       2.8561      0.00000
     16       2.8767      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.004  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.004   0.001  -0.338  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.320
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055  -0.090   0.357
 -0.410   0.058   0.008   0.013  -0.050
 -0.055   0.008   0.001   0.002  -0.007
 -0.090   0.013   0.002   0.003  -0.011
  0.357  -0.050  -0.007  -0.011   0.044


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    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      0.0118: 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      14.98095    -2.31617    -1.61931    -2.70187     0.67731    -4.41851
  Hartree    10.47217     8.44366     8.52540    -0.31116     0.07801    -0.50890
  E(xc)      -5.77592    -5.97372    -5.96575    -0.03105     0.00778    -0.05077
  Local     -28.04898   -15.81774   -16.31055     1.89951    -0.47618     3.10641
  n-local    -6.22925    -5.37724    -5.41160     0.13376    -0.03350     0.21874
  augment     0.21240     0.27636     0.27372     0.01003    -0.00252     0.01642
  Kinetic    14.34279    20.72779    20.47049     1.00217    -0.25123     1.63905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03610    -0.02730    -0.02786     0.00140    -0.00031     0.00245
  in kB      -0.05784    -0.04375    -0.04463     0.00224    -0.00050     0.00393
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.057      -0.044      -0.026       0.002      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.197E+02 -.301E+01 -.493E+01   -.245E+02 0.376E+01 0.615E+01   0.485E+01 -.744E+00 -.122E+01   -.827E-06 0.421E-06 -.226E-04
   -.197E+02 0.301E+01 0.493E+01   0.245E+02 -.376E+01 -.615E+01   -.485E+01 0.744E+00 0.122E+01   0.827E-06 -.421E-06 0.226E-04
 -----------------------------------------------------------------------------------------------
   0.131E-09 -.684E-10 -.852E-10   0.000E+00 0.000E+00 0.000E+00   0.160E-10 -.297E-10 0.136E-12   -.997E-10 0.814E-10 0.685E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64021      5.05515      5.09019         0.002968     -0.000399     -0.000752
      5.35979      4.94485      4.90981        -0.002968      0.000399      0.000752
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243210 eV

  energy  without entropy=       -6.77243210  energy(sigma->0) =       -6.77243210
 d Force =-0.5795237E-07[-0.190E-06, 0.745E-07]  d Energy =-0.1788548E-05 0.173E-05
 d Force = 0.2831930E-05[ 0.994E-03,-0.988E-03]  d Ewald  = 0.2832085E-05-0.155E-09
 


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


    POTLOK:  cpu time      0.1380: 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  =        -6.772432  see above
  kinetic energy EKIN   =         0.005458
  kin. lattice  EKIN_LAT=         0.000000  (temperature   63.34 K)
  nose potential ES     =        -0.036568
  nose kinetic   EPS    =         0.032466
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771076 eV

  maximum distance moved by ions :      0.34E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8032: real time      1.8053


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0692
    SETDIJ:  cpu time      0.0487: real time      0.0486
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3472: real time      0.3473

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4458411E-05  (-0.5027170E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.88482E-03    rms(broyden)= 0.87856E-03
  rms(prec ) = 0.98721E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547080
  -Hartree energ DENC   =       -27.44123355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254833
  PAW double counting   =        23.34770993      -23.39910009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242720 eV

  energy without entropy =       -6.77242720  energy(sigma->0) =       -6.77242720


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




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0277: real time      0.0277
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1970678E-05  (-0.1267471E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.58474E-03    rms(broyden)= 0.58406E-03
  rms(prec ) = 0.66073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7971
  2.7971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547080
  -Hartree energ DENC   =       -27.44115806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253669
  PAW double counting   =        23.34786012      -23.39924958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242917 eV

  energy without entropy =       -6.77242917  energy(sigma->0) =       -6.77242917


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




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3318: real time      0.3320

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1705041E-05  (-0.9914750E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.48611E-04    rms(broyden)= 0.48061E-04
  rms(prec ) = 0.77410E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  1.0269  2.6688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547080
  -Hartree energ DENC   =       -27.44124976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254965
  PAW double counting   =        23.34820402      -23.39959434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243088 eV

  energy without entropy =       -6.77243088  energy(sigma->0) =       -6.77243088


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




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1266: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6236621E-06  (-0.7113456E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547080
  -Hartree energ DENC   =       -27.44124390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254840
  PAW double counting   =        23.34814077      -23.39953101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150298
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243150 eV

  energy without entropy =       -6.77243150  energy(sigma->0) =       -6.77243150


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3779     alpha+bet : -0.0552

 val. band max:      -10.3057514883   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654244406   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1403270477
 Fermi energy:       -10.2277677443

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1654      0.00000
      3       0.3799      0.00000
      4       0.9552      0.00000
      5       0.9645      0.00000
      6       1.3547      0.00000
      7       1.3780      0.00000
      8       1.3888      0.00000
      9       1.8961      0.00000
     10       2.2775      0.00000
     11       2.2915      0.00000
     12       2.6932      0.00000
     13       2.7213      0.00000
     14       2.7698      0.00000
     15       2.8481      0.00000
     16       2.8746      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.005   0.001  -0.338  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.055  -0.093   0.356
 -0.410   0.058   0.008   0.013  -0.050
 -0.055   0.008   0.001   0.002  -0.007
 -0.093   0.013   0.002   0.003  -0.011
  0.356  -0.050  -0.007  -0.011   0.044


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


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0142: real time      0.0143
    STRESS:  cpu time      0.0870: real time      0.0870
    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      14.89895    -2.31811    -1.53537    -2.68931     0.70075    -4.57148
  Hartree    10.46255     8.44344     8.53525    -0.30971     0.08071    -0.52651
  E(xc)      -5.77685    -5.97374    -5.96479    -0.03090     0.00805    -0.05253
  Local     -27.99100   -15.81636   -16.36991     1.89068    -0.49265     3.21396
  n-local    -6.22521    -5.37714    -5.41574     0.13314    -0.03466     0.22632
  augment     0.21270     0.27636     0.27341     0.00998    -0.00260     0.01699
  Kinetic    14.37307    20.72852    20.43950     0.99751    -0.25992     1.69579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03606    -0.02730    -0.02790     0.00139    -0.00032     0.00252
  in kB      -0.05777    -0.04374    -0.04470     0.00223    -0.00052     0.00404
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.057      -0.044      -0.030       0.002      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.196E+02 -.301E+01 -.511E+01   -.245E+02 0.375E+01 0.637E+01   0.484E+01 -.742E+00 -.126E+01   0.568E-06 0.504E-06 -.179E-04
   -.196E+02 0.301E+01 0.511E+01   0.245E+02 -.375E+01 -.637E+01   -.484E+01 0.742E+00 0.126E+01   -.568E-06 -.504E-06 0.179E-04
 -----------------------------------------------------------------------------------------------
   0.243E-10 -.299E-10 -.203E-11   0.000E+00 0.000E+00 0.000E+00   0.130E-10 -.124E-10 -.778E-11   -.174E-10 0.321E-10 0.699E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64104      5.05502      5.09353         0.002958     -0.000395     -0.000748
      5.35896      4.94498      4.90647        -0.002958      0.000395      0.000748
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243150 eV

  energy  without entropy=       -6.77243150  energy(sigma->0) =       -6.77243150
 d Force = 0.3577843E-07[ 0.377E-07, 0.339E-07]  d Energy =-0.5997985E-06 0.636E-06
 d Force = 0.2568010E-05[ 0.811E-03,-0.806E-03]  d Ewald  = 0.2568125E-05-0.115E-09
 


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


    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  =        -6.772432  see above
  kinetic energy EKIN   =         0.004482
  kin. lattice  EKIN_LAT=         0.000000  (temperature   52.01 K)
  nose potential ES     =        -0.031485
  nose kinetic   EPS    =         0.028350
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771085 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      0.0840: real time      0.0842
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.8040: real time      1.8061


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0685
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3458: real time      0.3459

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2668707E-05  (-0.4157343E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.80351E-03    rms(broyden)= 0.79781E-03
  rms(prec ) = 0.89619E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546834
  -Hartree energ DENC   =       -27.44123599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254853
  PAW double counting   =        23.34803432      -23.39942447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242821 eV

  energy without entropy =       -6.77242821  energy(sigma->0) =       -6.77242821


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




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3292: real time      0.3294

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1601672E-05  (-0.1046193E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.53136E-03    rms(broyden)= 0.53074E-03
  rms(prec ) = 0.60034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8069
  2.8069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546834
  -Hartree energ DENC   =       -27.44118676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254092
  PAW double counting   =        23.34816253      -23.39955228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242981 eV

  energy without entropy =       -6.77242981  energy(sigma->0) =       -6.77242981


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




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0485: 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      0.1024: real time      0.1024
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1529283E-05  (-0.8222525E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.45701E-04    rms(broyden)= 0.45220E-04
  rms(prec ) = 0.71872E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8482
  1.0298  2.6665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546834
  -Hartree energ DENC   =       -27.44124350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254871
  PAW double counting   =        23.34844248      -23.39983271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150109
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243134 eV

  energy without entropy =       -6.77243134  energy(sigma->0) =       -6.77243134


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




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0276: real time      0.0276
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5811407E-06  (-0.6194014E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546834
  -Hartree energ DENC   =       -27.44124061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254792
  PAW double counting   =        23.34839190      -23.39978209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150382
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243192 eV

  energy without entropy =       -6.77243192  energy(sigma->0) =       -6.77243192


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3057519077   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660437732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1397081346
 Fermi energy:       -10.2277689018

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1660      0.00000
      3       0.3800      0.00000
      4       0.9549      0.00000
      5       0.9641      0.00000
      6       1.3525      0.00000
      7       1.3776      0.00000
      8       1.3889      0.00000
      9       1.8950      0.00000
     10       2.2769      0.00000
     11       2.2918      0.00000
     12       2.6942      0.00000
     13       2.7211      0.00000
     14       2.7681      0.00000
     15       2.8457      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.005   0.001  -0.337  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.096   0.355
 -0.410   0.058   0.008   0.014  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.096   0.014   0.002   0.003  -0.012
  0.355  -0.050  -0.007  -0.012   0.044


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


    CHARGE:  cpu time      0.1399: real time      0.1399
    FORLOC:  cpu time      0.0124: real time      0.0124
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0878: real time      0.0878
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      14.82196    -2.31993    -1.45657    -2.67753     0.72186    -4.70926
  Hartree    10.45352     8.44322     8.54449    -0.30836     0.08314    -0.54237
  E(xc)      -5.77773    -5.97376    -5.96389    -0.03077     0.00829    -0.05411
  Local     -27.93656   -15.81507   -16.42563     1.88240    -0.50749     3.31081
  n-local    -6.22142    -5.37705    -5.41962     0.13256    -0.03570     0.23314
  augment     0.21297     0.27637     0.27312     0.00994    -0.00268     0.01750
  Kinetic    14.40148    20.72919    20.41041     0.99314    -0.26775     1.74688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03602    -0.02729    -0.02794     0.00138    -0.00033     0.00258
  in kB      -0.05771    -0.04373    -0.04477     0.00222    -0.00053     0.00414
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.057      -0.044      -0.033       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.196E+02 -.300E+01 -.528E+01   -.244E+02 0.374E+01 0.658E+01   0.483E+01 -.740E+00 -.130E+01   0.586E-06 0.511E-06 -.158E-04
   -.196E+02 0.300E+01 0.528E+01   0.244E+02 -.374E+01 -.658E+01   -.483E+01 0.740E+00 0.130E+01   -.586E-06 -.511E-06 0.158E-04
 -----------------------------------------------------------------------------------------------
   -.414E-11 0.616E-12 0.233E-11   0.000E+00 0.000E+00 0.000E+00   -.306E-12 -.433E-11 -.597E-11   0.337E-11 -.894E-12 -.203E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64183      5.05490      5.09656         0.002950     -0.000393     -0.000747
      5.35817      4.94510      4.90344        -0.002950      0.000393      0.000747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243192 eV

  energy  without entropy=       -6.77243192  energy(sigma->0) =       -6.77243192
 d Force = 0.1996456E-06[ 0.196E-06, 0.203E-06]  d Energy = 0.4197265E-06-0.220E-06
 d Force = 0.2454387E-05[ 0.671E-03,-0.666E-03]  d Ewald  = 0.2454477E-05-0.902E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.003731
  kin. lattice  EKIN_LAT=         0.000000  (temperature   43.30 K)
  nose potential ES     =        -0.026754
  nose kinetic   EPS    =         0.024363
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771092 eV

  maximum distance moved by ions :      0.29E-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      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.8053: real time      1.8071


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   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      0.1050: real time      0.1051
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1879653E-05  (-0.3486267E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.73689E-03    rms(broyden)= 0.73164E-03
  rms(prec ) = 0.82182E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546612
  -Hartree energ DENC   =       -27.44123503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254813
  PAW double counting   =        23.34830139      -23.39969154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242946 eV

  energy without entropy =       -6.77242946  energy(sigma->0) =       -6.77242946


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




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3256: real time      0.3257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1249170E-05  (-0.8516095E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.48595E-03    rms(broyden)= 0.48538E-03
  rms(prec ) = 0.54906E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8013
  2.8013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546612
  -Hartree energ DENC   =       -27.44120360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254344
  PAW double counting   =        23.34839657      -23.39978646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153321
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243071 eV

  energy without entropy =       -6.77243071  energy(sigma->0) =       -6.77243071


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




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3282: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1330182E-05  (-0.6864756E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.41172E-04    rms(broyden)= 0.40730E-04
  rms(prec ) = 0.65749E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8486
  1.0307  2.6665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546612
  -Hartree energ DENC   =       -27.44124151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254824
  PAW double counting   =        23.34862839      -23.40001858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243204 eV

  energy without entropy =       -6.77243204  energy(sigma->0) =       -6.77243204


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




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5073619E-06  (-0.5343210E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546612
  -Hartree energ DENC   =       -27.44123907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254759
  PAW double counting   =        23.34859052      -23.39998069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150345
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243255 eV

  energy without entropy =       -6.77243255  energy(sigma->0) =       -6.77243255


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3057517266   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660153636   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1397363631
 Fermi energy:       -10.2277666441

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1660      0.00000
      3       0.3800      0.00000
      4       0.9549      0.00000
      5       0.9638      0.00000
      6       1.3520      0.00000
      7       1.3778      0.00000
      8       1.3893      0.00000
      9       1.8954      0.00000
     10       2.2772      0.00000
     11       2.2920      0.00000
     12       2.6955      0.00000
     13       2.7210      0.00000
     14       2.7667      0.00000
     15       2.8451      0.00000
     16       2.8748      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.005   0.001  -0.337  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.099   0.355
 -0.410   0.058   0.008   0.014  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.099   0.014   0.002   0.003  -0.012
  0.355  -0.050  -0.007  -0.012   0.043


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


    CHARGE:  cpu time      0.1363: real time      0.1364
    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      0.0848
    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      14.74947    -2.32164    -1.38236    -2.66644     0.74101    -4.83426
  Hartree    10.44502     8.44302     8.55319    -0.30708     0.08535    -0.55677
  E(xc)      -5.77856    -5.97378    -5.96304    -0.03064     0.00851    -0.05555
  Local     -27.88530   -15.81386   -16.47810     1.87460    -0.52096     3.39869
  n-local    -6.21785    -5.37697    -5.42328     0.13201    -0.03665     0.23932
  augment     0.21324     0.27638     0.27285     0.00990    -0.00275     0.01796
  Kinetic    14.42824    20.72982    20.38302     0.98903    -0.27485     1.79323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03599    -0.02729    -0.02798     0.00138    -0.00033     0.00263
  in kB      -0.05766    -0.04373    -0.04483     0.00221    -0.00054     0.00422
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.035       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.299E+01 -.543E+01   -.244E+02 0.373E+01 0.677E+01   0.482E+01 -.739E+00 -.134E+01   0.744E-06 0.445E-06 -.143E-04
   -.195E+02 0.299E+01 0.543E+01   0.244E+02 -.373E+01 -.677E+01   -.482E+01 0.739E+00 0.134E+01   -.744E-06 -.445E-06 0.143E-04
 -----------------------------------------------------------------------------------------------
   -.852E-11 0.383E-11 0.706E-11   0.000E+00 0.000E+00 0.000E+00   -.457E-12 0.436E-11 0.714E-11   0.616E-11 -.406E-11 -.684E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64257      5.05479      5.09933         0.002943     -0.000394     -0.000749
      5.35743      4.94521      4.90067        -0.002943      0.000394      0.000749
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243255 eV

  energy  without entropy=       -6.77243255  energy(sigma->0) =       -6.77243255
 d Force = 0.3100634E-06[ 0.300E-06, 0.320E-06]  d Energy = 0.6259198E-06-0.316E-06
 d Force = 0.2219134E-05[ 0.563E-03,-0.558E-03]  d Ewald  = 0.2219204E-05-0.695E-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  =        -6.772433  see above
  kinetic energy EKIN   =         0.003150
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.55 K)
  nose potential ES     =        -0.022387
  nose kinetic   EPS    =         0.020572
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771097 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      0.0833: 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      1.7891: real time      1.7910


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1423927E-05  (-0.2965629E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.68014E-03    rms(broyden)= 0.67530E-03
  rms(prec ) = 0.75847E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546404
  -Hartree energ DENC   =       -27.44123341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254769
  PAW double counting   =        23.34852203      -23.39991217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150522
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243062 eV

  energy without entropy =       -6.77243062  energy(sigma->0) =       -6.77243062


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




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3290: real time      0.3291

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1000311E-05  (-0.7175340E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.44811E-03    rms(broyden)= 0.44759E-03
  rms(prec ) = 0.50631E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7989
  2.7989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546404
  -Hartree energ DENC   =       -27.44120456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254346
  PAW double counting   =        23.34857704      -23.39996697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243162 eV

  energy without entropy =       -6.77243162  energy(sigma->0) =       -6.77243162


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




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3275: real time      0.3276

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1160483E-05  (-0.5833177E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.37733E-04    rms(broyden)= 0.37324E-04
  rms(prec ) = 0.60651E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8488
  1.0310  2.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546404
  -Hartree energ DENC   =       -27.44123886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254778
  PAW double counting   =        23.34878764      -23.40017781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150200
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243278 eV

  energy without entropy =       -6.77243278  energy(sigma->0) =       -6.77243278


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




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    SETDIJ:  cpu time      0.0488: 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      0.1257: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4426264E-06  (-0.4616147E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546404
  -Hartree energ DENC   =       -27.44123676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254722
  PAW double counting   =        23.34875556      -23.40014571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243322 eV

  energy without entropy =       -6.77243322  energy(sigma->0) =       -6.77243322


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3783     alpha+bet : -0.0552

 val. band max:      -10.3057519959   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658257575   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1399262384
 Fermi energy:       -10.2277642942

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1658      0.00000
      3       0.3800      0.00000
      4       0.9549      0.00000
      5       0.9637      0.00000
      6       1.3521      0.00000
      7       1.3782      0.00000
      8       1.3897      0.00000
      9       1.8963      0.00000
     10       2.2778      0.00000
     11       2.2922      0.00000
     12       2.6966      0.00000
     13       2.7210      0.00000
     14       2.7657      0.00000
     15       2.8452      0.00000
     16       2.8753      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.005   0.001  -0.337  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.101   0.354
 -0.410   0.058   0.008   0.014  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.101   0.014   0.002   0.004  -0.012
  0.354  -0.050  -0.007  -0.012   0.043


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


    CHARGE:  cpu time      0.1363: real time      0.1364
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0137
    STRESS:  cpu time      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0120: real time      0.0120
    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      14.68093    -2.32326    -1.31221    -2.65597     0.75852    -4.94855
  Hartree    10.43699     8.44283     8.56142    -0.30587     0.08737    -0.56993
  E(xc)      -5.77935    -5.97380    -5.96224    -0.03052     0.00872    -0.05686
  Local     -27.83683   -15.81272   -16.52771     1.86724    -0.53327     3.47904
  n-local    -6.21447    -5.37689    -5.42674     0.13149    -0.03752     0.24498
  augment     0.21349     0.27638     0.27259     0.00986    -0.00281     0.01838
  Kinetic    14.45354    20.73042    20.35712     0.98514    -0.28134     1.83562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03596    -0.02729    -0.02801     0.00137    -0.00034     0.00268
  in kB      -0.05762    -0.04372    -0.04488     0.00220    -0.00055     0.00429
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.036       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.299E+01 -.557E+01   -.243E+02 0.373E+01 0.694E+01   0.481E+01 -.737E+00 -.137E+01   0.580E-06 0.443E-06 -.131E-04
   -.195E+02 0.299E+01 0.557E+01   0.243E+02 -.373E+01 -.694E+01   -.481E+01 0.737E+00 0.137E+01   -.580E-06 -.443E-06 0.131E-04
 -----------------------------------------------------------------------------------------------
   -.356E-11 0.326E-11 0.660E-11   0.000E+00 0.000E+00 0.000E+00   0.563E-11 0.547E-11 0.750E-12   0.216E-11 -.358E-11 -.698E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64327      5.05468      5.10187         0.002939     -0.000396     -0.000755
      5.35673      4.94532      4.89813        -0.002939      0.000396      0.000755
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243322 eV

  energy  without entropy=       -6.77243322  energy(sigma->0) =       -6.77243322
 d Force = 0.3782797E-06[ 0.361E-06, 0.396E-06]  d Energy = 0.6721317E-06-0.294E-06
 d Force = 0.2083891E-05[ 0.479E-03,-0.475E-03]  d Ewald  = 0.2083944E-05-0.532E-10
 


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


    POTLOK:  cpu time      0.1377: 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  =        -6.772433  see above
  kinetic energy EKIN   =         0.002698
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.31 K)
  nose potential ES     =        -0.018392
  nose kinetic   EPS    =         0.017026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771101 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      0.0848: real time      0.0848
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.7931: real time      1.7948


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0697
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0269: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3469: real time      0.3471

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1121060E-05  (-0.2559968E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.63210E-03    rms(broyden)= 0.62760E-03
  rms(prec ) = 0.70489E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546201
  -Hartree energ DENC   =       -27.44123230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254738
  PAW double counting   =        23.34869932      -23.40008945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150505
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243165 eV

  energy without entropy =       -6.77243165  energy(sigma->0) =       -6.77243165


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




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    SETDIJ:  cpu time      0.0488: 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      0.1263: real time      0.1264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8283617E-06  (-0.6167652E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546201
  -Hartree energ DENC   =       -27.44120693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254370
  PAW double counting   =        23.34873157      -23.40012152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152774
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243248 eV

  energy without entropy =       -6.77243248  energy(sigma->0) =       -6.77243248


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3780     alpha+bet : -0.0552

 val. band max:      -10.3057638718   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655387037   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1402251681
 Fermi energy:       -10.2277681547

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1655      0.00000
      3       0.3800      0.00000
      4       0.9551      0.00000
      5       0.9633      0.00000
      6       1.3516      0.00000
      7       1.3792      0.00000
      8       1.3904      0.00000
      9       1.8976      0.00000
     10       2.2786      0.00000
     11       2.2924      0.00000
     12       2.6982      0.00000
     13       2.7208      0.00000
     14       2.7640      0.00000
     15       2.8448      0.00000
     16       2.8766      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
 -2.342  -4.036   0.001   0.002  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.002   0.005   0.001  -0.337  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.104   0.353
 -0.410   0.058   0.008   0.015  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.104   0.015   0.002   0.004  -0.013
  0.353  -0.050  -0.007  -0.013   0.043


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0855: real time      0.0855
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      14.61582    -2.32480    -1.24557    -2.64602     0.77466    -5.05385
  Hartree    10.42927     8.44265     8.56932    -0.30472     0.08924    -0.58217
  E(xc)      -5.78021    -5.97381    -5.96134    -0.03039     0.00893    -0.05828
  Local     -27.79066   -15.81163   -16.57498     1.86023    -0.54465     3.55328
  n-local    -6.21124    -5.37681    -5.43004     0.13099    -0.03832     0.25023
  augment     0.21372     0.27639     0.27235     0.00983    -0.00287     0.01878
  Kinetic    14.47787    20.73100    20.33222     0.98141    -0.28740     1.87513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03568    -0.02726    -0.02830     0.00133    -0.00041     0.00310
  in kB      -0.05717    -0.04368    -0.04533     0.00213    -0.00066     0.00497
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.038       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.195E+02 -.298E+01 -.570E+01   -.243E+02 0.372E+01 0.710E+01   0.480E+01 -.736E+00 -.141E+01   -.353E-04 0.556E-05 -.115E-03
   -.195E+02 0.298E+01 0.570E+01   0.243E+02 -.372E+01 -.710E+01   -.480E+01 0.736E+00 0.141E+01   0.353E-04 -.556E-05 0.115E-03
 -----------------------------------------------------------------------------------------------
   -.982E-11 -.322E-10 -.482E-10   0.000E+00 0.000E+00 0.000E+00   0.170E-12 0.548E-11 -.784E-11   0.513E-11 0.321E-10 0.459E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64394      5.05458      5.10424         0.002707     -0.000363     -0.001593
      5.35606      4.94542      4.89576        -0.002707      0.000363      0.001593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243248 eV

  energy  without entropy=       -6.77243248  energy(sigma->0) =       -6.77243248
 d Force =-0.1699970E-05[-0.384E-05, 0.438E-06]  d Energy =-0.7353251E-06-0.965E-06
 d Force = 0.2026187E-05[ 0.414E-03,-0.410E-03]  d Ewald  = 0.2026233E-05-0.460E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.002344
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.20 K)
  nose potential ES     =        -0.014779
  nose kinetic   EPS    =         0.013762
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771105 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      0.0830: 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      1.1388: real time      1.1405


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0267: real time      0.0267
       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      0.3450: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5375586E-06  (-0.2254488E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.57533E-03    rms(broyden)= 0.57040E-03
  rms(prec ) = 0.65419E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546016
  -Hartree energ DENC   =       -27.44123684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254881
  PAW double counting   =        23.34891222      -23.40030236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149953
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243112 eV

  energy without entropy =       -6.77243112  energy(sigma->0) =       -6.77243112


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




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9021628E-06  (-0.5484698E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546016
  -Hartree energ DENC   =       -27.44118663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254084
  PAW double counting   =        23.34890905      -23.40029878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243202 eV

  energy without entropy =       -6.77243202  energy(sigma->0) =       -6.77243202


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3781     alpha+bet : -0.0552

 val. band max:      -10.3057715478   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656237071   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1401478407
 Fermi energy:       -10.2277864737

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1656      0.00000
      3       0.3798      0.00000
      4       0.9551      0.00000
      5       0.9653      0.00000
      6       1.3531      0.00000
      7       1.3778      0.00000
      8       1.3893      0.00000
      9       1.8955      0.00000
     10       2.2775      0.00000
     11       2.2920      0.00000
     12       2.6947      0.00000
     13       2.7216      0.00000
     14       2.7685      0.00000
     15       2.8458      0.00000
     16       2.8748      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
 -2.342  -4.036   0.001   0.003  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.005   0.001  -0.337  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.106   0.353
 -0.410   0.058   0.008   0.015  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.106   0.015   0.002   0.004  -0.013
  0.353  -0.050  -0.007  -0.013   0.043


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0138: real time      0.0138
    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      14.55370    -2.32626    -1.18198    -2.63654     0.78963    -5.15155
  Hartree    10.42198     8.44248     8.57679    -0.30363     0.09097    -0.59343
  E(xc)      -5.78091    -5.97383    -5.96062    -0.03028     0.00910    -0.05939
  Local     -27.74673   -15.81060   -16.61995     1.85356    -0.55517     3.62197
  n-local    -6.20818    -5.37674    -5.43318     0.13052    -0.03906     0.25506
  augment     0.21395     0.27639     0.27212     0.00979    -0.00293     0.01914
  Kinetic    14.50083    20.73154    20.30875     0.97789    -0.29296     1.91140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03563    -0.02726    -0.02832     0.00133    -0.00042     0.00320
  in kB      -0.05708    -0.04368    -0.04538     0.00212    -0.00068     0.00512
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.039       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.194E+02 -.298E+01 -.582E+01   -.242E+02 0.371E+01 0.725E+01   0.479E+01 -.735E+00 -.144E+01   -.440E-04 0.747E-05 -.121E-03
   -.194E+02 0.298E+01 0.582E+01   0.242E+02 -.371E+01 -.725E+01   -.479E+01 0.735E+00 0.144E+01   0.440E-04 -.747E-05 0.121E-03
 -----------------------------------------------------------------------------------------------
   -.776E-11 -.183E-10 -.108E-10   0.000E+00 0.000E+00 0.000E+00   -.369E-12 -.666E-11 -.375E-11   0.643E-11 0.136E-10 0.954E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64457      5.05448      5.10644         0.002721     -0.000369     -0.001556
      5.35543      4.94552      4.89356        -0.002721      0.000369      0.001556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243202 eV

  energy  without entropy=       -6.77243202  energy(sigma->0) =       -6.77243202
 d Force =-0.3410007E-05[-0.332E-05,-0.350E-05]  d Energy =-0.4637575E-06-0.295E-05
 d Force = 0.1849886E-05[ 0.362E-03,-0.358E-03]  d Ewald  = 0.1849921E-05-0.351E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.002065
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.97 K)
  nose potential ES     =        -0.011553
  nose kinetic   EPS    =         0.010809
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771110 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      0.0833: 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      1.1374: real time      1.1391


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: 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      0.1045: real time      0.1045
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3435: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2798271E-06  (-0.2002307E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.53961E-03    rms(broyden)= 0.53491E-03
  rms(prec ) = 0.61561E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545840
  -Hartree energ DENC   =       -27.44124827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255103
  PAW double counting   =        23.34904737      -23.40043757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148821
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243084 eV

  energy without entropy =       -6.77243084  energy(sigma->0) =       -6.77243084


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




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1248: real time      0.1248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9510412E-06  (-0.5021430E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545840
  -Hartree energ DENC   =       -27.44119063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254182
  PAW double counting   =        23.34903098      -23.40042071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153808
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243179 eV

  energy without entropy =       -6.77243179  energy(sigma->0) =       -6.77243179


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3792     alpha+bet : -0.0552

 val. band max:      -10.3057690395   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665842975   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1391847419
 Fermi energy:       -10.2277953537

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1666      0.00000
      3       0.3795      0.00000
      4       0.9548      0.00000
      5       0.9661      0.00000
      6       1.3527      0.00000
      7       1.3759      0.00000
      8       1.3880      0.00000
      9       1.8923      0.00000
     10       2.2757      0.00000
     11       2.2914      0.00000
     12       2.6917      0.00000
     13       2.7212      0.00000
     14       2.7707      0.00000
     15       2.8451      0.00000
     16       2.8729      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
 -2.342  -4.036   0.001   0.003  -0.009
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.005   0.001  -0.337  -0.005
 -0.009  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.108   0.352
 -0.410   0.058   0.008   0.015  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.108   0.015   0.002   0.004  -0.013
  0.352  -0.050  -0.007  -0.013   0.043


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


    CHARGE:  cpu time      0.1357: real time      0.1358
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0853: real time      0.0853
    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      14.49407    -2.32766    -1.12095    -2.62744     0.80363    -5.24290
  Hartree    10.41500     8.44232     8.58394    -0.30258     0.09258    -0.60395
  E(xc)      -5.78159    -5.97384    -5.95993    -0.03017     0.00926    -0.06042
  Local     -27.70457   -15.80961   -16.66310     1.84717    -0.56502     3.68618
  n-local    -6.20525    -5.37667    -5.43619     0.13007    -0.03976     0.25958
  augment     0.21416     0.27639     0.27190     0.00976    -0.00298     0.01948
  Kinetic    14.52283    20.73207    20.28623     0.97452    -0.29814     1.94527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03561    -0.02725    -0.02834     0.00132    -0.00043     0.00323
  in kB      -0.05706    -0.04367    -0.04541     0.00212    -0.00068     0.00518
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.040       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.194E+02 -.297E+01 -.593E+01   -.242E+02 0.371E+01 0.740E+01   0.479E+01 -.733E+00 -.146E+01   -.407E-04 0.694E-05 -.111E-03
   -.194E+02 0.297E+01 0.593E+01   0.242E+02 -.371E+01 -.740E+01   -.479E+01 0.733E+00 0.146E+01   0.407E-04 -.694E-05 0.111E-03
 -----------------------------------------------------------------------------------------------
   0.331E-11 -.186E-10 -.126E-10   0.000E+00 0.000E+00 0.000E+00   0.481E-11 -.577E-11 -.826E-11   -.161E-11 0.130E-10 0.138E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64519      5.05438      5.10852         0.002723     -0.000375     -0.001523
      5.35481      4.94562      4.89148        -0.002723      0.000375      0.001523
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243179 eV

  energy  without entropy=       -6.77243179  energy(sigma->0) =       -6.77243179
 d Force =-0.2978802E-05[-0.291E-05,-0.305E-05]  d Energy =-0.2309487E-06-0.275E-05
 d Force = 0.1765765E-05[ 0.321E-03,-0.318E-03]  d Ewald  = 0.1765796E-05-0.306E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.001848
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.44 K)
  nose potential ES     =        -0.008717
  nose kinetic   EPS    =         0.008187
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771114 eV

  maximum distance moved by ions :      0.21E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0840: real time      0.0840
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1346: real time      1.1362


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3446: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3131567E-06  (-0.1805505E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.51263E-03    rms(broyden)= 0.50815E-03
  rms(prec ) = 0.58531E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545664
  -Hartree energ DENC   =       -27.44125031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255163
  PAW double counting   =        23.34911786      -23.40050806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148533
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243115 eV

  energy without entropy =       -6.77243115  energy(sigma->0) =       -6.77243115


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




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9305949E-06  (-0.4485403E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545664
  -Hartree energ DENC   =       -27.44119780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254317
  PAW double counting   =        23.34908812      -23.40047788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153076
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243208 eV

  energy without entropy =       -6.77243208  energy(sigma->0) =       -6.77243208


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3801     alpha+bet : -0.0552

 val. band max:      -10.3057653795   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673953837   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1383699958
 Fermi energy:       -10.2277978598

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1674      0.00000
      3       0.3793      0.00000
      4       0.9545      0.00000
      5       0.9661      0.00000
      6       1.3517      0.00000
      7       1.3747      0.00000
      8       1.3874      0.00000
      9       1.8903      0.00000
     10       2.2745      0.00000
     11       2.2910      0.00000
     12       2.6905      0.00000
     13       2.7206      0.00000
     14       2.7709      0.00000
     15       2.8439      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.005   0.001  -0.337  -0.005
 -0.008  -0.017  -0.003  -0.005  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.110   0.351
 -0.410   0.058   0.008   0.016  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.110   0.016   0.002   0.004  -0.013
  0.351  -0.050  -0.007  -0.013   0.043


------------------------ 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      0.0133: real time      0.0133
    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      14.43648    -2.32901    -1.06201    -2.61866     0.81683    -5.32899
  Hartree    10.40824     8.44216     8.59085    -0.30157     0.09410    -0.61386
  E(xc)      -5.78225    -5.97386    -5.95926    -0.03007     0.00941    -0.06140
  Local     -27.66385   -15.80865   -16.70478     1.84099    -0.57429     3.74669
  n-local    -6.20241    -5.37660    -5.43909     0.12964    -0.04041     0.26384
  augment     0.21437     0.27640     0.27169     0.00973    -0.00303     0.01980
  Kinetic    14.54407    20.73257    20.26448     0.97126    -0.30304     1.97717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03559    -0.02725    -0.02837     0.00132    -0.00043     0.00325
  in kB      -0.05703    -0.04367    -0.04546     0.00211    -0.00069     0.00521
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.040       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.194E+02 -.297E+01 -.604E+01   -.241E+02 0.370E+01 0.753E+01   0.478E+01 -.732E+00 -.149E+01   -.374E-04 0.625E-05 -.105E-03
   -.194E+02 0.297E+01 0.604E+01   0.241E+02 -.370E+01 -.753E+01   -.478E+01 0.732E+00 0.149E+01   0.374E-04 -.625E-05 0.105E-03
 -----------------------------------------------------------------------------------------------
   0.443E-11 -.175E-10 -.284E-11   0.000E+00 0.000E+00 0.000E+00   -.476E-11 -.768E-11 0.410E-11   -.393E-11 0.110E-10 0.136E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64578      5.05429      5.11048         0.002729     -0.000382     -0.001496
      5.35422      4.94571      4.88952        -0.002729      0.000382      0.001496
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243208 eV

  energy  without entropy=       -6.77243208  energy(sigma->0) =       -6.77243208
 d Force =-0.2633113E-05[-0.258E-05,-0.269E-05]  d Energy = 0.2927104E-06-0.293E-05
 d Force = 0.1750605E-05[ 0.290E-03,-0.286E-03]  d Ewald  = 0.1760472E-05-0.987E-08
 


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


    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  =        -6.772432  see above
  kinetic energy EKIN   =         0.001678
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.47 K)
  nose potential ES     =        -0.006277
  nose kinetic   EPS    =         0.005912
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771119 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      0.0836: 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      1.1343: real time      1.1360


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   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      0.1026: real time      0.1027
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3428: real time      0.3430

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5766041E-06  (-0.1653008E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.49136E-03    rms(broyden)= 0.48707E-03
  rms(prec ) = 0.56101E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545501
  -Hartree energ DENC   =       -27.44124809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255133
  PAW double counting   =        23.34916168      -23.40055185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148623
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243173 eV

  energy without entropy =       -6.77243173  energy(sigma->0) =       -6.77243173


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




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0265: real time      0.0265
       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) :-0.8796445E-06  (-0.3998744E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545501
  -Hartree energ DENC   =       -27.44119306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254280
  PAW double counting   =        23.34908812      -23.40047786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153405
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243261 eV

  energy without entropy =       -6.77243261  energy(sigma->0) =       -6.77243261


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057670230   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678190605   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379479625
 Fermi energy:       -10.2278017788

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1678      0.00000
      3       0.3793      0.00000
      4       0.9543      0.00000
      5       0.9660      0.00000
      6       1.3509      0.00000
      7       1.3742      0.00000
      8       1.3871      0.00000
      9       1.8894      0.00000
     10       2.2739      0.00000
     11       2.2909      0.00000
     12       2.6905      0.00000
     13       2.7203      0.00000
     14       2.7704      0.00000
     15       2.8430      0.00000
     16       2.8715      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.005   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.112   0.351
 -0.410   0.058   0.008   0.016  -0.050
 -0.054   0.008   0.001   0.002  -0.007
 -0.112   0.016   0.002   0.004  -0.014
  0.351  -0.050  -0.007  -0.014   0.042


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


    CHARGE:  cpu time      0.1354: real time      0.1355
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0858: real time      0.0858
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      14.38050    -2.33033    -1.00472    -2.61013     0.82936    -5.41076
  Hartree    10.40168     8.44200     8.59757    -0.30058     0.09554    -0.62327
  E(xc)      -5.78288    -5.97387    -5.95861    -0.02998     0.00955    -0.06233
  Local     -27.62427   -15.80771   -16.74529     1.83500    -0.58311     3.80417
  n-local    -6.19965    -5.37654    -5.44191     0.12922    -0.04103     0.26788
  augment     0.21457     0.27640     0.27149     0.00970    -0.00308     0.02011
  Kinetic    14.56473    20.73306    20.24333     0.96809    -0.30768     2.00747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03557    -0.02724    -0.02840     0.00131    -0.00044     0.00327
  in kB      -0.05699    -0.04365    -0.04550     0.00210    -0.00070     0.00524
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.041       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.296E+01 -.614E+01   -.241E+02 0.369E+01 0.766E+01   0.477E+01 -.731E+00 -.152E+01   -.380E-04 0.619E-05 -.989E-04
   -.193E+02 0.296E+01 0.614E+01   0.241E+02 -.369E+01 -.766E+01   -.477E+01 0.731E+00 0.152E+01   0.380E-04 -.619E-05 0.989E-04
 -----------------------------------------------------------------------------------------------
   0.580E-11 -.266E-10 -.203E-11   0.000E+00 0.000E+00 0.000E+00   0.158E-10 -.208E-10 0.121E-11   -.476E-11 0.162E-10 0.209E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64636      5.05420      5.11236         0.002734     -0.000389     -0.001474
      5.35364      4.94580      4.88764        -0.002734      0.000389      0.001474
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243261 eV

  energy  without entropy=       -6.77243261  energy(sigma->0) =       -6.77243261
 d Force =-0.2354357E-05[-0.231E-05,-0.240E-05]  d Energy = 0.5256538E-06-0.288E-05
 d Force = 0.1626367E-05[ 0.265E-03,-0.262E-03]  d Ewald  = 0.1626391E-05-0.239E-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  =        -6.772433  see above
  kinetic energy EKIN   =         0.001548
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.97 K)
  nose potential ES     =        -0.004234
  nose kinetic   EPS    =         0.003996
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771122 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      0.0833
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1328: real time      1.1343


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: 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      0.1042: real time      0.1042
    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) :-0.6402340E-06  (-0.1536666E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.47442E-03    rms(broyden)= 0.47030E-03
  rms(prec ) = 0.54143E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545336
  -Hartree energ DENC   =       -27.44124922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255147
  PAW double counting   =        23.34918800      -23.40057817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148424
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243237 eV

  energy without entropy =       -6.77243237  energy(sigma->0) =       -6.77243237


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




--------------------------------------- Iteration    112(   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) :-0.8300851E-06  (-0.3714523E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545336
  -Hartree energ DENC   =       -27.44118673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254205
  PAW double counting   =        23.34906881      -23.40045856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243320 eV

  energy without entropy =       -6.77243320  energy(sigma->0) =       -6.77243320


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3808     alpha+bet : -0.0552

 val. band max:      -10.3057692857   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679810139   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377882718
 Fermi energy:       -10.2278044294

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3793      0.00000
      4       0.9542      0.00000
      5       0.9658      0.00000
      6       1.3505      0.00000
      7       1.3740      0.00000
      8       1.3871      0.00000
      9       1.8891      0.00000
     10       2.2738      0.00000
     11       2.2908      0.00000
     12       2.6910      0.00000
     13       2.7202      0.00000
     14       2.7697      0.00000
     15       2.8425      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.005  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.005   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.113   0.350
 -0.410   0.058   0.008   0.016  -0.050
 -0.054   0.008   0.001   0.002  -0.006
 -0.113   0.016   0.002   0.004  -0.014
  0.350  -0.050  -0.006  -0.014   0.042


------------------------ 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      0.0132: 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      0.0971: 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      14.32572    -2.33161    -0.94866    -2.60179     0.84137    -5.48905
  Hartree    10.39526     8.44186     8.60415    -0.29962     0.09692    -0.63228
  E(xc)      -5.78351    -5.97389    -5.95797    -0.02988     0.00969    -0.06323
  Local     -27.58553   -15.80681   -16.78494     1.82913    -0.59154     3.85920
  n-local    -6.19695    -5.37647    -5.44467     0.12880    -0.04163     0.27176
  augment     0.21477     0.27641     0.27129     0.00967    -0.00312     0.02040
  Kinetic    14.58496    20.73354    20.22264     0.96500    -0.31213     2.03649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03554    -0.02724    -0.02842     0.00131    -0.00044     0.00329
  in kB      -0.05694    -0.04364    -0.04553     0.00209    -0.00071     0.00527
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.041       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.296E+01 -.624E+01   -.241E+02 0.369E+01 0.778E+01   0.476E+01 -.730E+00 -.154E+01   -.395E-04 0.661E-05 -.944E-04
   -.193E+02 0.296E+01 0.624E+01   0.241E+02 -.369E+01 -.778E+01   -.476E+01 0.730E+00 0.154E+01   0.395E-04 -.661E-05 0.944E-04
 -----------------------------------------------------------------------------------------------
   0.812E-11 -.281E-10 -.406E-11   0.000E+00 0.000E+00 0.000E+00   0.513E-11 -.133E-10 0.497E-11   -.747E-11 0.167E-10 0.278E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64693      5.05412      5.11417         0.002744     -0.000396     -0.001465
      5.35307      4.94588      4.88583        -0.002744      0.000396      0.001465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243320 eV

  energy  without entropy=       -6.77243320  energy(sigma->0) =       -6.77243320
 d Force =-0.2144417E-05[-0.212E-05,-0.217E-05]  d Energy = 0.5906745E-06-0.274E-05
 d Force = 0.1647291E-05[ 0.247E-03,-0.244E-03]  d Ewald  = 0.1647314E-05-0.231E-10
 


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


    POTLOK:  cpu time      0.1377: 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  =        -6.772433  see above
  kinetic energy EKIN   =         0.001451
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.83 K)
  nose potential ES     =        -0.002591
  nose kinetic   EPS    =         0.002448
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771126 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      0.0841: 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      1.1343: real time      1.1357


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0489: real time      0.0489
     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      0.3447: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6277730E-06  (-0.1450968E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.46081E-03    rms(broyden)= 0.45680E-03
  rms(prec ) = 0.52587E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545182
  -Hartree energ DENC   =       -27.44125469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255226
  PAW double counting   =        23.34920908      -23.40059927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243300 eV

  energy without entropy =       -6.77243300  energy(sigma->0) =       -6.77243300


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




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    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      0.1257: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7882028E-06  (-0.3488800E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545182
  -Hartree energ DENC   =       -27.44118274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254162
  PAW double counting   =        23.34904793      -23.40043769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154117
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243378 eV

  energy without entropy =       -6.77243378  energy(sigma->0) =       -6.77243378


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3808     alpha+bet : -0.0552

 val. band max:      -10.3057705864   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680052174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377653690
 Fermi energy:       -10.2278052939

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3793      0.00000
      4       0.9541      0.00000
      5       0.9657      0.00000
      6       1.3503      0.00000
      7       1.3740      0.00000
      8       1.3872      0.00000
      9       1.8893      0.00000
     10       2.2738      0.00000
     11       2.2908      0.00000
     12       2.6915      0.00000
     13       2.7202      0.00000
     14       2.7691      0.00000
     15       2.8422      0.00000
     16       2.8715      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.115   0.350
 -0.410   0.058   0.008   0.016  -0.049
 -0.054   0.008   0.001   0.002  -0.006
 -0.115   0.016   0.002   0.005  -0.014
  0.350  -0.049  -0.006  -0.014   0.042


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    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      0.0836
    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      14.27173    -2.33288    -0.89340    -2.59357     0.85295    -5.56459
  Hartree    10.38893     8.44171     8.61063    -0.29868     0.09826    -0.64097
  E(xc)      -5.78412    -5.97390    -5.95734    -0.02979     0.00982    -0.06409
  Local     -27.54736   -15.80592   -16.82401     1.82335    -0.59969     3.91230
  n-local    -6.19429    -5.37641    -5.44740     0.12840    -0.04220     0.27549
  augment     0.21497     0.27641     0.27109     0.00964    -0.00317     0.02068
  Kinetic    14.60490    20.73401    20.20225     0.96195    -0.31643     2.06449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03551    -0.02724    -0.02844     0.00130    -0.00045     0.00331
  in kB      -0.05689    -0.04364    -0.04556     0.00209    -0.00072     0.00531
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.041       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.193E+02 -.295E+01 -.634E+01   -.240E+02 0.368E+01 0.790E+01   0.475E+01 -.729E+00 -.156E+01   -.408E-04 0.697E-05 -.906E-04
   -.193E+02 0.295E+01 0.634E+01   0.240E+02 -.368E+01 -.790E+01   -.475E+01 0.729E+00 0.156E+01   0.408E-04 -.697E-05 0.906E-04
 -----------------------------------------------------------------------------------------------
   0.884E-11 -.198E-10 0.684E-13   0.000E+00 0.000E+00 0.000E+00   -.376E-12 -.461E-11 -.240E-11   -.763E-11 0.120E-10 0.185E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64749      5.05403      5.11593         0.002752     -0.000402     -0.001465
      5.35251      4.94597      4.88407        -0.002752      0.000402      0.001465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243378 eV

  energy  without entropy=       -6.77243378  energy(sigma->0) =       -6.77243378
 d Force =-0.2000660E-05[-0.200E-05,-0.201E-05]  d Energy = 0.5858908E-06-0.259E-05
 d Force = 0.1539137E-05[ 0.233E-03,-0.230E-03]  d Ewald  = 0.1539156E-05-0.196E-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  =        -6.772434  see above
  kinetic energy EKIN   =         0.001380
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.02 K)
  nose potential ES     =        -0.001349
  nose kinetic   EPS    =         0.001273
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771129 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      0.0835: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1331: real time      1.1345


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0489: real time      0.0489
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3508: real time      0.3509

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5809881E-06  (-0.1391626E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.45228E-03    rms(broyden)= 0.44836E-03
  rms(prec ) = 0.51605E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545030
  -Hartree energ DENC   =       -27.44126028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255307
  PAW double counting   =        23.34921124      -23.40060145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243358 eV

  energy without entropy =       -6.77243358  energy(sigma->0) =       -6.77243358


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




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7435750E-06  (-0.3313709E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545030
  -Hartree energ DENC   =       -27.44118267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254171
  PAW double counting   =        23.34902128      -23.40041104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243432 eV

  energy without entropy =       -6.77243432  energy(sigma->0) =       -6.77243432


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057701673   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679649767   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1378051907
 Fermi energy:       -10.2278042077

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3793      0.00000
      4       0.9541      0.00000
      5       0.9657      0.00000
      6       1.3503      0.00000
      7       1.3741      0.00000
      8       1.3874      0.00000
      9       1.8895      0.00000
     10       2.2740      0.00000
     11       2.2908      0.00000
     12       2.6920      0.00000
     13       2.7202      0.00000
     14       2.7686      0.00000
     15       2.8422      0.00000
     16       2.8716      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.054  -0.117   0.349
 -0.410   0.058   0.008   0.017  -0.049
 -0.054   0.008   0.001   0.002  -0.006
 -0.117   0.017   0.002   0.005  -0.014
  0.349  -0.049  -0.006  -0.014   0.042


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


    CHARGE:  cpu time      0.1376: real time      0.1377
    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      0.0835
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      14.21814    -2.33413    -0.83856    -2.58541     0.86422    -5.63806
  Hartree    10.38265     8.44156     8.61706    -0.29774     0.09955    -0.64943
  E(xc)      -5.78473    -5.97392    -5.95671    -0.02969     0.00995    -0.06493
  Local     -27.50946   -15.80503   -16.86279     1.81762    -0.60761     3.96394
  n-local    -6.19165    -5.37635    -5.45010     0.12799    -0.04276     0.27913
  augment     0.21516     0.27641     0.27089     0.00961    -0.00321     0.02096
  Kinetic    14.62468    20.73447    20.18201     0.95892    -0.32060     2.09173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03548    -0.02724    -0.02846     0.00130    -0.00045     0.00334
  in kB      -0.05685    -0.04364    -0.04560     0.00209    -0.00072     0.00535
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.295E+01 -.643E+01   -.240E+02 0.368E+01 0.802E+01   0.475E+01 -.728E+00 -.159E+01   -.407E-04 0.702E-05 -.885E-04
   -.192E+02 0.295E+01 0.643E+01   0.240E+02 -.368E+01 -.802E+01   -.475E+01 0.728E+00 0.159E+01   0.407E-04 -.702E-05 0.885E-04
 -----------------------------------------------------------------------------------------------
   0.133E-10 -.161E-10 -.922E-11   0.000E+00 0.000E+00 0.000E+00   0.552E-11 -.811E-11 -.101E-10   -.112E-10 0.123E-10 0.801E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64804      5.05395      5.11764         0.002752     -0.000406     -0.001472
      5.35196      4.94605      4.88236        -0.002752      0.000406      0.001472
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243432 eV

  energy  without entropy=       -6.77243432  energy(sigma->0) =       -6.77243432
 d Force =-0.1910976E-05[-0.192E-05,-0.190E-05]  d Energy = 0.5363604E-06-0.245E-05
 d Force = 0.1524371E-05[ 0.224E-03,-0.221E-03]  d Ewald  = 0.1524391E-05-0.199E-10
 


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


    POTLOK:  cpu time      0.1377: real time      0.1377


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


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772434  see above
  kinetic energy EKIN   =         0.001334
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.48 K)
  nose potential ES     =        -0.000510
  nose kinetic   EPS    =         0.000478
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771131 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      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1409: real time      1.1423


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0690
    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      0.1045: real time      0.1046
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3454: real time      0.3455

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5165266E-06  (-0.1355762E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.44752E-03    rms(broyden)= 0.44365E-03
  rms(prec ) = 0.51049E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544872
  -Hartree energ DENC   =       -27.44126082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255313
  PAW double counting   =        23.34918203      -23.40057222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243409 eV

  energy without entropy =       -6.77243409  energy(sigma->0) =       -6.77243409


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




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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) :-0.7044881E-06  (-0.3192644E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544872
  -Hartree energ DENC   =       -27.44118215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254171
  PAW double counting   =        23.34897841      -23.40036817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243480 eV

  energy without entropy =       -6.77243480  energy(sigma->0) =       -6.77243480


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057698712   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679050590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1378648121
 Fermi energy:       -10.2278033513

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1679      0.00000
      3       0.3793      0.00000
      4       0.9541      0.00000
      5       0.9657      0.00000
      6       1.3503      0.00000
      7       1.3741      0.00000
      8       1.3875      0.00000
      9       1.8898      0.00000
     10       2.2741      0.00000
     11       2.2908      0.00000
     12       2.6924      0.00000
     13       2.7202      0.00000
     14       2.7682      0.00000
     15       2.8422      0.00000
     16       2.8717      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.119   0.349
 -0.410   0.058   0.008   0.017  -0.049
 -0.053   0.008   0.001   0.002  -0.006
 -0.119   0.017   0.002   0.005  -0.014
  0.349  -0.049  -0.006  -0.014   0.042


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


    CHARGE:  cpu time      0.1338: real time      0.1340
    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      0.0967: 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      14.16456    -2.33538    -0.78372    -2.57725     0.87526    -5.71005
  Hartree    10.37636     8.44142     8.62349    -0.29680     0.10082    -0.65772
  E(xc)      -5.78535    -5.97393    -5.95608    -0.02960     0.01008    -0.06576
  Local     -27.47157   -15.80414   -16.90157     1.81188    -0.61537     4.01455
  n-local    -6.18901    -5.37629    -5.45280     0.12759    -0.04330     0.28269
  augment     0.21536     0.27642     0.27068     0.00958    -0.00325     0.02122
  Kinetic    14.64446    20.73493    20.16177     0.95590    -0.32470     2.11842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03545    -0.02724    -0.02849     0.00130    -0.00046     0.00336
  in kB      -0.05680    -0.04364    -0.04565     0.00208    -0.00073     0.00539
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.294E+01 -.652E+01   -.239E+02 0.367E+01 0.813E+01   0.474E+01 -.726E+00 -.161E+01   -.406E-04 0.703E-05 -.872E-04
   -.192E+02 0.294E+01 0.652E+01   0.239E+02 -.367E+01 -.813E+01   -.474E+01 0.726E+00 0.161E+01   0.406E-04 -.703E-05 0.872E-04
 -----------------------------------------------------------------------------------------------
   0.271E-10 -.259E-10 -.379E-11   0.000E+00 0.000E+00 0.000E+00   0.286E-11 -.101E-10 0.578E-12   -.241E-10 0.199E-10 0.462E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64860      5.05386      5.11933         0.002748     -0.000409     -0.001484
      5.35140      4.94614      4.88067        -0.002748      0.000409      0.001484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243480 eV

  energy  without entropy=       -6.77243480  energy(sigma->0) =       -6.77243480
 d Force =-0.1867235E-05[-0.189E-05,-0.184E-05]  d Energy = 0.4774397E-06-0.234E-05
 d Force = 0.1575648E-05[ 0.218E-03,-0.215E-03]  d Ewald  = 0.1575668E-05-0.198E-10
 


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


    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  =        -6.772435  see above
  kinetic energy EKIN   =         0.001310
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.20 K)
  nose potential ES     =        -0.000074
  nose kinetic   EPS    =         0.000064
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771134 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      0.0831: 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      1.1303: real time      1.1320


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1041: real time      0.1041
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3436: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4383147E-06  (-0.1341609E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.44614E-03    rms(broyden)= 0.44229E-03
  rms(prec ) = 0.50880E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544720
  -Hartree energ DENC   =       -27.44125920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255289
  PAW double counting   =        23.34912961      -23.40051979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243453 eV

  energy without entropy =       -6.77243453  energy(sigma->0) =       -6.77243453


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




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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
    --------------------------------------------
      LOOP:  cpu time      0.1259: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6783559E-06  (-0.3119376E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544720
  -Hartree energ DENC   =       -27.44118131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254165
  PAW double counting   =        23.34891892      -23.40030867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243521 eV

  energy without entropy =       -6.77243521  energy(sigma->0) =       -6.77243521


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057697142   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678501046   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379196095
 Fermi energy:       -10.2278028924

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1679      0.00000
      3       0.3793      0.00000
      4       0.9542      0.00000
      5       0.9657      0.00000
      6       1.3504      0.00000
      7       1.3741      0.00000
      8       1.3876      0.00000
      9       1.8900      0.00000
     10       2.2742      0.00000
     11       2.2907      0.00000
     12       2.6927      0.00000
     13       2.7203      0.00000
     14       2.7680      0.00000
     15       2.8423      0.00000
     16       2.8717      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.120   0.348
 -0.410   0.058   0.008   0.017  -0.049
 -0.053   0.008   0.001   0.002  -0.006
 -0.120   0.017   0.002   0.005  -0.014
  0.348  -0.049  -0.006  -0.014   0.042


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0840: real time      0.0840
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      14.11058    -2.33665    -0.72849    -2.56904     0.88616    -5.78116
  Hartree    10.37003     8.44127     8.62997    -0.29585     0.10208    -0.66591
  E(xc)      -5.78596    -5.97395    -5.95545    -0.02951     0.01020    -0.06657
  Local     -27.43340   -15.80325   -16.94063     1.80611    -0.62303     4.06454
  n-local    -6.18635    -5.37622    -5.45552     0.12718    -0.04384     0.28621
  augment     0.21555     0.27642     0.27048     0.00955    -0.00329     0.02149
  Kinetic    14.66439    20.73539    20.14137     0.95285    -0.32874     2.14479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03543    -0.02724    -0.02852     0.00129    -0.00046     0.00339
  in kB      -0.05676    -0.04364    -0.04570     0.00207    -0.00074     0.00543
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.294E+01 -.662E+01   -.239E+02 0.366E+01 0.825E+01   0.473E+01 -.725E+00 -.163E+01   -.407E-04 0.705E-05 -.866E-04
   -.192E+02 0.294E+01 0.662E+01   0.239E+02 -.366E+01 -.825E+01   -.473E+01 0.725E+00 0.163E+01   0.407E-04 -.705E-05 0.866E-04
 -----------------------------------------------------------------------------------------------
   0.419E-10 -.262E-10 -.205E-10   0.000E+00 0.000E+00 0.000E+00   0.643E-11 0.440E-12 -.267E-11   -.334E-10 0.213E-10 0.197E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64916      5.05378      5.12101         0.002742     -0.000411     -0.001501
      5.35084      4.94622      4.87899        -0.002742      0.000411      0.001501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243521 eV

  energy  without entropy=       -6.77243521  energy(sigma->0) =       -6.77243521
 d Force =-0.1859616E-05[-0.189E-05,-0.183E-05]  d Energy = 0.4121824E-06-0.227E-05
 d Force = 0.1520521E-05[ 0.216E-03,-0.213E-03]  d Ewald  = 0.1520537E-05-0.162E-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  =        -6.772435  see above
  kinetic energy EKIN   =         0.001307
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.16 K)
  nose potential ES     =        -0.000041
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771136 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      0.0835: 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      1.1338: real time      1.1353


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3485: real time      0.3487

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2134257E-05  (-0.5831815E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.25499E-04    rms(broyden)= 0.25144E-04
  rms(prec ) = 0.52926E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544566
  -Hartree energ DENC   =       -27.44125471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255146
  PAW double counting   =        23.34897320      -23.40036336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243667 eV

  energy without entropy =       -6.77243667  energy(sigma->0) =       -6.77243667


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




--------------------------------------- Iteration    117(   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) :-0.5175160E-06  (-0.3715535E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544566
  -Hartree energ DENC   =       -27.44124580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254983
  PAW double counting   =        23.34894455      -23.40033464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148321
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243718 eV

  energy without entropy =       -6.77243718  energy(sigma->0) =       -6.77243718


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3804     alpha+bet : -0.0552

 val. band max:      -10.3057416025   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677523178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379892847
 Fermi energy:       -10.2277727556

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1678      0.00000
      3       0.3794      0.00000
      4       0.9541      0.00000
      5       0.9647      0.00000
      6       1.3501      0.00000
      7       1.3745      0.00000
      8       1.3881      0.00000
      9       1.8914      0.00000
     10       2.2748      0.00000
     11       2.2909      0.00000
     12       2.6948      0.00000
     13       2.7200      0.00000
     14       2.7656      0.00000
     15       2.8423      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.122   0.348
 -0.410   0.058   0.008   0.017  -0.049
 -0.053   0.008   0.001   0.002  -0.006
 -0.122   0.017   0.002   0.005  -0.015
  0.348  -0.049  -0.006  -0.015   0.042


------------------------ 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      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      14.05580    -2.33793    -0.67242    -2.56070     0.89702    -5.85194
  Hartree    10.36367     8.44111     8.63645    -0.29490     0.10332    -0.67396
  E(xc)      -5.78650    -5.97397    -5.95493    -0.02943     0.01031    -0.06724
  Local     -27.39477   -15.80234   -16.98013     1.80026    -0.63064     4.11414
  n-local    -6.18366    -5.37615    -5.45826     0.12677    -0.04438     0.28969
  augment     0.21575     0.27643     0.27027     0.00952    -0.00333     0.02175
  Kinetic    14.68430    20.73583    20.12094     0.94980    -0.33271     2.17068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03567    -0.02728    -0.02833     0.00133    -0.00042     0.00312
  in kB      -0.05715    -0.04370    -0.04539     0.00212    -0.00067     0.00500
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.057      -0.044      -0.042       0.002      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.294E+01 -.671E+01   -.239E+02 0.366E+01 0.836E+01   0.472E+01 -.724E+00 -.165E+01   0.554E-05 -.104E-06 -.615E-05
   -.191E+02 0.294E+01 0.671E+01   0.239E+02 -.366E+01 -.836E+01   -.472E+01 0.724E+00 0.165E+01   -.554E-05 0.104E-06 0.615E-05
 -----------------------------------------------------------------------------------------------
   -.160E-10 0.296E-11 0.942E-11   0.000E+00 0.000E+00 0.000E+00   -.165E-12 -.515E-11 -.583E-11   0.110E-10 -.219E-11 -.945E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.64973      5.05369      5.12270         0.002920     -0.000442     -0.000927
      5.35027      4.94631      4.87730        -0.002920      0.000442      0.000927
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243718 eV

  energy  without entropy=       -6.77243718  energy(sigma->0) =       -6.77243718
 d Force =-0.7750492E-06[ 0.294E-06,-0.184E-05]  d Energy = 0.1973417E-05-0.275E-05
 d Force = 0.1544782E-05[ 0.217E-03,-0.214E-03]  d Ewald  = 0.1544801E-05-0.187E-10
 


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


    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  =        -6.772437  see above
  kinetic energy EKIN   =         0.001325
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.37 K)
  nose potential ES     =        -0.000413
  nose kinetic   EPS    =         0.000387
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771139 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      0.0854: real time      0.0854
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1396: real time      1.1410


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0489: real time      0.0490
     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      0.1048
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6207314E-06  (-0.1369901E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.46711E-03    rms(broyden)= 0.46386E-03
  rms(prec ) = 0.52015E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544407
  -Hartree energ DENC   =       -27.44122486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254664
  PAW double counting   =        23.34888162      -23.40027158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243729 eV

  energy without entropy =       -6.77243729  energy(sigma->0) =       -6.77243729


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




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    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      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4617277E-06  (-0.3476864E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544407
  -Hartree energ DENC   =       -27.44121322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254498
  PAW double counting   =        23.34880989      -23.40019981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243775 eV

  energy without entropy =       -6.77243775  energy(sigma->0) =       -6.77243775


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3793     alpha+bet : -0.0552

 val. band max:      -10.3057550427   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1667281575   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1390268852
 Fermi energy:       -10.2277660009

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1667      0.00000
      3       0.3797      0.00000
      4       0.9544      0.00000
      5       0.9632      0.00000
      6       1.3497      0.00000
      7       1.3774      0.00000
      8       1.3899      0.00000
      9       1.8959      0.00000
     10       2.2772      0.00000
     11       2.2913      0.00000
     12       2.6994      0.00000
     13       2.7198      0.00000
     14       2.7611      0.00000
     15       2.8423      0.00000
     16       2.8755      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.321
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.124   0.347
 -0.410   0.058   0.008   0.017  -0.049
 -0.053   0.008   0.001   0.002  -0.006
 -0.124   0.017   0.002   0.005  -0.015
  0.347  -0.049  -0.006  -0.015   0.042


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0117: real time      0.0117
    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      0.0967: 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      13.99972    -2.33924    -0.61504    -2.55217     0.90792    -5.92297
  Hartree    10.35704     8.44096     8.64325    -0.29391     0.10458    -0.68222
  E(xc)      -5.78725    -5.97398    -5.95415    -0.02931     0.01045    -0.06821
  Local     -27.35502   -15.80141   -17.02082     1.79425    -0.63832     4.16422
  n-local    -6.18089    -5.37609    -5.46111     0.12634    -0.04492     0.29323
  augment     0.21596     0.27643     0.27006     0.00949    -0.00337     0.02202
  Kinetic    14.70525    20.73633    20.09953     0.94660    -0.33680     2.19734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03544    -0.02726    -0.02853     0.00129    -0.00046     0.00340
  in kB      -0.05678    -0.04367    -0.04572     0.00207    -0.00074     0.00545
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.293E+01 -.680E+01   -.238E+02 0.365E+01 0.848E+01   0.472E+01 -.723E+00 -.168E+01   -.303E-04 0.510E-05 -.801E-04
   -.191E+02 0.293E+01 0.680E+01   0.238E+02 -.365E+01 -.848E+01   -.472E+01 0.723E+00 0.168E+01   0.303E-04 -.510E-05 0.801E-04
 -----------------------------------------------------------------------------------------------
   0.479E-11 -.220E-11 -.174E-10   0.000E+00 0.000E+00 0.000E+00   -.767E-12 0.104E-11 0.491E-11   -.268E-11 0.441E-11 0.205E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65032      5.05360      5.12439         0.002714     -0.000411     -0.001565
      5.34968      4.94640      4.87561        -0.002714      0.000411      0.001565
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243775 eV

  energy  without entropy=       -6.77243775  energy(sigma->0) =       -6.77243775
 d Force =-0.8565078E-06[-0.206E-05, 0.350E-06]  d Energy = 0.5649431E-06-0.142E-05
 d Force = 0.1587585E-05[ 0.222E-03,-0.219E-03]  d Ewald  = 0.1587605E-05-0.201E-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  =        -6.772438  see above
  kinetic energy EKIN   =         0.001364
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.83 K)
  nose potential ES     =        -0.001188
  nose kinetic   EPS    =         0.001121
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771140 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      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1341: real time      1.1356


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0489: real time      0.0489
     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      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3528378E-06  (-0.1429796E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.45664E-03    rms(broyden)= 0.45269E-03
  rms(prec ) = 0.51812E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544251
  -Hartree energ DENC   =       -27.44124105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254952
  PAW double counting   =        23.34883780      -23.40022788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243693 eV

  energy without entropy =       -6.77243693  energy(sigma->0) =       -6.77243693


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




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    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
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5374367E-06  (-0.3535447E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544251
  -Hartree energ DENC   =       -27.44126595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255304
  PAW double counting   =        23.34890013      -23.40029014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146348
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243747 eV

  energy without entropy =       -6.77243747  energy(sigma->0) =       -6.77243747


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3057317417   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661158014   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1396159403
 Fermi energy:       -10.2277464549

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1661      0.00000
      3       0.3795      0.00000
      4       0.9547      0.00000
      5       0.9647      0.00000
      6       1.3520      0.00000
      7       1.3771      0.00000
      8       1.3898      0.00000
      9       1.8962      0.00000
     10       2.2776      0.00000
     11       2.2913      0.00000
     12       2.6979      0.00000
     13       2.7208      0.00000
     14       2.7640      0.00000
     15       2.8444      0.00000
     16       2.8749      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.337  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.125   0.346
 -0.410   0.058   0.008   0.018  -0.049
 -0.053   0.008   0.001   0.002  -0.006
 -0.125   0.018   0.002   0.005  -0.015
  0.346  -0.049  -0.006  -0.015   0.041


------------------------ 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      0.0835: real time      0.0835
    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      13.94193    -2.34059    -0.55589    -2.54337     0.91892    -5.99475
  Hartree    10.35024     8.44079     8.65019    -0.29290     0.10585    -0.69050
  E(xc)      -5.78791    -5.97400    -5.95348    -0.02921     0.01058    -0.06903
  Local     -27.31412   -15.80045   -17.06266     1.78806    -0.64606     4.21469
  n-local    -6.17803    -5.37602    -5.46402     0.12591    -0.04547     0.29678
  augment     0.21617     0.27644     0.26984     0.00945    -0.00342     0.02228
  Kinetic    14.72661    20.73682    20.07764     0.94333    -0.34089     2.22400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03539    -0.02727    -0.02863     0.00128    -0.00048     0.00348
  in kB      -0.05669    -0.04369    -0.04588     0.00205    -0.00076     0.00557
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.191E+02 -.293E+01 -.689E+01   -.238E+02 0.365E+01 0.859E+01   0.471E+01 -.722E+00 -.170E+01   -.237E-04 0.427E-05 -.982E-04
   -.191E+02 0.293E+01 0.689E+01   0.238E+02 -.365E+01 -.859E+01   -.471E+01 0.722E+00 0.170E+01   0.237E-04 -.427E-05 0.982E-04
 -----------------------------------------------------------------------------------------------
   0.103E-11 0.214E-11 0.480E-11   0.000E+00 0.000E+00 0.000E+00   0.326E-11 -.736E-11 -.301E-11   -.267E-11 -.162E-11 -.659E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65092      5.05351      5.12612         0.002702     -0.000410     -0.001594
      5.34908      4.94649      4.87388        -0.002702      0.000410      0.001594
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243747 eV

  energy  without entropy=       -6.77243747  energy(sigma->0) =       -6.77243747
 d Force =-0.2102041E-05[-0.216E-05,-0.205E-05]  d Energy =-0.2771287E-06-0.182E-05
 d Force = 0.1564975E-05[ 0.230E-03,-0.227E-03]  d Ewald  = 0.1564992E-05-0.178E-10
 


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


    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  =        -6.772437  see above
  kinetic energy EKIN   =         0.001426
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.55 K)
  nose potential ES     =        -0.002366
  nose kinetic   EPS    =         0.002236
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771141 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      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1302: real time      1.1319


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0263: 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      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3450

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6105638E-06  (-0.1505897E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.46745E-03    rms(broyden)= 0.46341E-03
  rms(prec ) = 0.53212E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544083
  -Hartree energ DENC   =       -27.44123020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254808
  PAW double counting   =        23.34866307      -23.40005307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149147
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243632 eV

  energy without entropy =       -6.77243632  energy(sigma->0) =       -6.77243632


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




--------------------------------------- Iteration    120(   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      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6563890E-06  (-0.3785197E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544083
  -Hartree energ DENC   =       -27.44119627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254267
  PAW double counting   =        23.34859090      -23.39998063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243698 eV

  energy without entropy =       -6.77243698  energy(sigma->0) =       -6.77243698


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.3057604524   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663216657   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1394387867
 Fermi energy:       -10.2277835286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1663      0.00000
      3       0.3793      0.00000
      4       0.9547      0.00000
      5       0.9661      0.00000
      6       1.3529      0.00000
      7       1.3759      0.00000
      8       1.3890      0.00000
      9       1.8942      0.00000
     10       2.2767      0.00000
     11       2.2911      0.00000
     12       2.6955      0.00000
     13       2.7211      0.00000
     14       2.7669      0.00000
     15       2.8450      0.00000
     16       2.8734      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.336  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.127   0.346
 -0.410   0.058   0.007   0.018  -0.049
 -0.053   0.007   0.001   0.002  -0.006
 -0.127   0.018   0.002   0.006  -0.015
  0.346  -0.049  -0.006  -0.015   0.041


------------------------ 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      0.0117: 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      13.88189    -2.34200    -0.49446    -2.53424     0.93013    -6.06782
  Hartree    10.34320     8.44064     8.65741    -0.29184     0.10714    -0.69892
  E(xc)      -5.78859    -5.97401    -5.95276    -0.02910     0.01071    -0.06987
  Local     -27.27167   -15.79946   -17.10612     1.78164    -0.65395     4.26607
  n-local    -6.17508    -5.37595    -5.46705     0.12546    -0.04602     0.30040
  augment     0.21639     0.27644     0.26961     0.00942    -0.00346     0.02255
  Kinetic    14.74880    20.73735    20.05496     0.93994    -0.34505     2.25113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03532    -0.02724    -0.02866     0.00127    -0.00049     0.00354
  in kB      -0.05659    -0.04365    -0.04591     0.00204    -0.00078     0.00568
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.292E+01 -.699E+01   -.237E+02 0.364E+01 0.872E+01   0.470E+01 -.720E+00 -.173E+01   -.391E-04 0.677E-05 -.931E-04
   -.190E+02 0.292E+01 0.699E+01   0.237E+02 -.364E+01 -.872E+01   -.470E+01 0.720E+00 0.173E+01   0.391E-04 -.677E-05 0.931E-04
 -----------------------------------------------------------------------------------------------
   -.867E-12 -.319E-11 -.601E-11   0.000E+00 0.000E+00 0.000E+00   -.622E-13 -.173E-10 0.373E-11   0.196E-11 0.207E-11 0.786E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65155      5.05341      5.12789         0.002693     -0.000406     -0.001636
      5.34845      4.94659      4.87211        -0.002693      0.000406      0.001636
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243698 eV

  energy  without entropy=       -6.77243698  energy(sigma->0) =       -6.77243698
 d Force =-0.2236897E-05[-0.232E-05,-0.216E-05]  d Energy =-0.4916116E-06-0.175E-05
 d Force = 0.1675383E-05[ 0.242E-03,-0.239E-03]  d Ewald  = 0.1675407E-05-0.242E-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  =        -6.772437  see above
  kinetic energy EKIN   =         0.001514
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.56 K)
  nose potential ES     =        -0.003945
  nose kinetic   EPS    =         0.003726
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771143 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      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1300: real time      1.1322


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3450: real time      0.3451

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4052784E-06  (-0.1610910E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418907 magnetization 

 Broyden mixing:
  rms(total) = 0.48485E-03    rms(broyden)= 0.48066E-03
  rms(prec ) = 0.55232E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543909
  -Hartree energ DENC   =       -27.44124479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255088
  PAW double counting   =        23.34860220      -23.39999230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147742
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243592 eV

  energy without entropy =       -6.77243592  energy(sigma->0) =       -6.77243592


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




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7477831E-06  (-0.3980498E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543909
  -Hartree energ DENC   =       -27.44119107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254242
  PAW double counting   =        23.34847983      -23.39986951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243667 eV

  energy without entropy =       -6.77243667  energy(sigma->0) =       -6.77243667


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3795     alpha+bet : -0.0552

 val. band max:      -10.3057619277   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1669361469   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1388257808
 Fermi energy:       -10.2277920244

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1669      0.00000
      3       0.3791      0.00000
      4       0.9545      0.00000
      5       0.9666      0.00000
      6       1.3526      0.00000
      7       1.3746      0.00000
      8       1.3883      0.00000
      9       1.8923      0.00000
     10       2.2755      0.00000
     11       2.2908      0.00000
     12       2.6939      0.00000
     13       2.7207      0.00000
     14       2.7680      0.00000
     15       2.8445      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.336  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.129   0.345
 -0.410   0.058   0.007   0.018  -0.049
 -0.053   0.007   0.001   0.002  -0.006
 -0.129   0.018   0.002   0.006  -0.015
  0.345  -0.049  -0.006  -0.015   0.041


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


    CHARGE:  cpu time      0.1388: real time      0.1388
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0845: real time      0.0845
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      13.81904    -2.34347    -0.43014    -2.52468     0.94163    -6.14275
  Hartree    10.33582     8.44046     8.66496    -0.29074     0.10847    -0.70755
  E(xc)      -5.78932    -5.97402    -5.95202    -0.02899     0.01084    -0.07073
  Local     -27.22722   -15.79842   -17.15161     1.77492    -0.66203     4.31875
  n-local    -6.17198    -5.37588    -5.47022     0.12498    -0.04659     0.30411
  augment     0.21662     0.27645     0.26937     0.00938    -0.00350     0.02283
  Kinetic    14.77202    20.73790    20.03119     0.93639    -0.34931     2.27893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03527    -0.02723    -0.02872     0.00126    -0.00050     0.00359
  in kB      -0.05651    -0.04363    -0.04601     0.00202    -0.00079     0.00576
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.042       0.002      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.291E+01 -.709E+01   -.237E+02 0.363E+01 0.884E+01   0.469E+01 -.719E+00 -.175E+01   -.414E-04 0.697E-05 -.949E-04
   -.190E+02 0.291E+01 0.709E+01   0.237E+02 -.363E+01 -.884E+01   -.469E+01 0.719E+00 0.175E+01   0.414E-04 -.697E-05 0.949E-04
 -----------------------------------------------------------------------------------------------
   0.288E-11 0.221E-11 -.436E-11   0.000E+00 0.000E+00 0.000E+00   -.118E-11 0.546E-12 0.548E-12   -.223E-11 -.180E-11 0.383E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65221      5.05331      5.12971         0.002678     -0.000401     -0.001679
      5.34779      4.94669      4.87029        -0.002678      0.000401      0.001679
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243667 eV

  energy  without entropy=       -6.77243667  energy(sigma->0) =       -6.77243667
 d Force =-0.2423597E-05[-0.251E-05,-0.233E-05]  d Energy =-0.3138843E-06-0.211E-05
 d Force = 0.1745965E-05[ 0.259E-03,-0.256E-03]  d Ewald  = 0.1745990E-05-0.251E-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  =        -6.772437  see above
  kinetic energy EKIN   =         0.001632
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.94 K)
  nose potential ES     =        -0.005925
  nose kinetic   EPS    =         0.005586
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771144 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      0.0832: 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      1.1378: real time      1.1394


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0489: 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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3455: real time      0.3456

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3259562E-06  (-0.1749830E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.50731E-03    rms(broyden)= 0.50295E-03
  rms(prec ) = 0.57788E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543733
  -Hartree energ DENC   =       -27.44124552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255137
  PAW double counting   =        23.34844214      -23.39983223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243559 eV

  energy without entropy =       -6.77243559  energy(sigma->0) =       -6.77243559


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




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8256372E-06  (-0.4266553E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543733
  -Hartree energ DENC   =       -27.44117871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254093
  PAW double counting   =        23.34828880      -23.39967839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243642 eV

  energy without entropy =       -6.77243642  energy(sigma->0) =       -6.77243642


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3802     alpha+bet : -0.0552

 val. band max:      -10.3057664081   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674998716   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1382665365
 Fermi energy:       -10.2278017122

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1675      0.00000
      3       0.3790      0.00000
      4       0.9543      0.00000
      5       0.9668      0.00000
      6       1.3521      0.00000
      7       1.3737      0.00000
      8       1.3877      0.00000
      9       1.8908      0.00000
     10       2.2746      0.00000
     11       2.2905      0.00000
     12       2.6929      0.00000
     13       2.7204      0.00000
     14       2.7685      0.00000
     15       2.8438      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.336  -0.006
 -0.008  -0.017  -0.003  -0.006  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.131   0.344
 -0.410   0.058   0.007   0.018  -0.049
 -0.053   0.007   0.001   0.002  -0.006
 -0.131   0.018   0.002   0.006  -0.016
  0.344  -0.049  -0.006  -0.016   0.041


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


    CHARGE:  cpu time      0.1360: 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      0.0844: real time      0.0844
    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      13.75272    -2.34502    -0.36227    -2.51459     0.95350    -6.22014
  Hartree    10.32804     8.44028     8.67293    -0.28958     0.10984    -0.71647
  E(xc)      -5.79008    -5.97404    -5.95124    -0.02888     0.01098    -0.07163
  Local     -27.18031   -15.79732   -17.19962     1.76782    -0.67038     4.37317
  n-local    -6.16871    -5.37580    -5.47357     0.12448    -0.04718     0.30794
  augment     0.21686     0.27646     0.26912     0.00934    -0.00355     0.02312
  Kinetic    14.79653    20.73848    20.00611     0.93264    -0.35372     2.30765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03521    -0.02722    -0.02878     0.00125    -0.00051     0.00364
  in kB      -0.05642    -0.04361    -0.04610     0.00200    -0.00081     0.00584
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.041       0.002      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.190E+02 -.291E+01 -.719E+01   -.237E+02 0.363E+01 0.897E+01   0.468E+01 -.718E+00 -.178E+01   -.461E-04 0.761E-05 -.977E-04
   -.190E+02 0.291E+01 0.719E+01   0.237E+02 -.363E+01 -.897E+01   -.468E+01 0.718E+00 0.178E+01   0.461E-04 -.761E-05 0.977E-04
 -----------------------------------------------------------------------------------------------
   0.110E-10 -.696E-11 -.657E-11   0.000E+00 0.000E+00 0.000E+00   0.482E-11 0.944E-12 0.700E-11   -.931E-11 0.437E-11 0.473E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65291      5.05320      5.13161         0.002662     -0.000394     -0.001730
      5.34709      4.94680      4.86839        -0.002662      0.000394      0.001730
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243642 eV

  energy  without entropy=       -6.77243642  energy(sigma->0) =       -6.77243642
 d Force =-0.2660696E-05[-0.277E-05,-0.255E-05]  d Energy =-0.2481022E-06-0.241E-05
 d Force = 0.1759222E-05[ 0.281E-03,-0.278E-03]  d Ewald  = 0.1759247E-05-0.249E-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  =        -6.772436  see above
  kinetic energy EKIN   =         0.001787
  kin. lattice  EKIN_LAT=         0.000000  (temperature   20.73 K)
  nose potential ES     =        -0.008304
  nose kinetic   EPS    =         0.007808
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771145 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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1343: real time      1.1359


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    SETDIJ:  cpu time      0.0486: real time      0.0486
     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      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3574750E-06  (-0.1930121E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.53436E-03    rms(broyden)= 0.52978E-03
  rms(prec ) = 0.60861E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543541
  -Hartree energ DENC   =       -27.44124808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255214
  PAW double counting   =        23.34826722      -23.39965732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147102
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243523 eV

  energy without entropy =       -6.77243523  energy(sigma->0) =       -6.77243523


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




--------------------------------------- Iteration    123(   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      0.0262
       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) :-0.9098637E-06  (-0.4626178E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543541
  -Hartree energ DENC   =       -27.44116448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253927
  PAW double counting   =        23.34807101      -23.39946051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154327
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243614 eV

  energy without entropy =       -6.77243614  energy(sigma->0) =       -6.77243614


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057716373   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679799542   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377916831
 Fermi energy:       -10.2278113543

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3789      0.00000
      4       0.9541      0.00000
      5       0.9670      0.00000
      6       1.3516      0.00000
      7       1.3728      0.00000
      8       1.3873      0.00000
      9       1.8896      0.00000
     10       2.2738      0.00000
     11       2.2901      0.00000
     12       2.6922      0.00000
     13       2.7202      0.00000
     14       2.7687      0.00000
     15       2.8431      0.00000
     16       2.8706      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.006  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.006   0.001  -0.336  -0.007
 -0.008  -0.017  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.133   0.344
 -0.410   0.058   0.007   0.019  -0.049
 -0.053   0.007   0.001   0.002  -0.006
 -0.133   0.019   0.002   0.006  -0.016
  0.344  -0.049  -0.006  -0.016   0.041


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0131: 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      0.0968: 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      13.68217    -2.34667    -0.29007    -2.50385     0.96585    -6.30064
  Hartree    10.31976     8.44009     8.68141    -0.28834     0.11126    -0.72575
  E(xc)      -5.79090    -5.97406    -5.95040    -0.02875     0.01112    -0.07256
  Local     -27.13042   -15.79615   -17.25069     1.76027    -0.67906     4.42977
  n-local    -6.16524    -5.37572    -5.47712     0.12395    -0.04779     0.31192
  augment     0.21712     0.27647     0.26885     0.00930    -0.00360     0.02342
  Kinetic    14.82261    20.73910    19.97944     0.92866    -0.35830     2.33753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03515    -0.02721    -0.02884     0.00124    -0.00052     0.00370
  in kB      -0.05631    -0.04359    -0.04620     0.00198    -0.00083     0.00593
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.041       0.002      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.290E+01 -.730E+01   -.236E+02 0.362E+01 0.910E+01   0.467E+01 -.716E+00 -.180E+01   -.519E-04 0.855E-05 -.101E-03
   -.189E+02 0.290E+01 0.730E+01   0.236E+02 -.362E+01 -.910E+01   -.467E+01 0.716E+00 0.180E+01   0.519E-04 -.855E-05 0.101E-03
 -----------------------------------------------------------------------------------------------
   0.868E-11 0.957E-11 -.496E-11   0.000E+00 0.000E+00 0.000E+00   -.112E-11 0.818E-13 -.128E-10   -.724E-11 -.630E-11 0.334E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65365      5.05309      5.13360         0.002646     -0.000385     -0.001786
      5.34635      4.94691      4.86640        -0.002646      0.000385      0.001786
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243614 eV

  energy  without entropy=       -6.77243614  energy(sigma->0) =       -6.77243614
 d Force =-0.2960558E-05[-0.309E-05,-0.283E-05]  d Energy =-0.2732485E-06-0.269E-05
 d Force = 0.1916890E-05[ 0.310E-03,-0.306E-03]  d Ewald  = 0.1916923E-05-0.332E-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  =        -6.772436  see above
  kinetic energy EKIN   =         0.001986
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.05 K)
  nose potential ES     =        -0.011078
  nose kinetic   EPS    =         0.010381
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771147 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      0.0837: 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      1.1308: real time      1.1324


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    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
    CHARGE:  cpu time      0.1031: real time      0.1032
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4458256E-06  (-0.2161643E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.56718E-03    rms(broyden)= 0.56234E-03
  rms(prec ) = 0.64591E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543343
  -Hartree energ DENC   =       -27.44125271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255326
  PAW double counting   =        23.34806512      -23.39945524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243479 eV

  energy without entropy =       -6.77243479  energy(sigma->0) =       -6.77243479


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




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0501
    SETDIJ:  cpu time      0.0489: real time      0.0489
     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      0.1054
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3288: real time      0.3289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1015667E-05  (-0.5120660E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.37378E-03    rms(broyden)= 0.37329E-03
  rms(prec ) = 0.43434E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7897
  2.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543343
  -Hartree energ DENC   =       -27.44115963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253903
  PAW double counting   =        23.34783857      -23.39922802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243580 eV

  energy without entropy =       -6.77243580  energy(sigma->0) =       -6.77243580


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




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1026: real time      0.1026
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1438767E-05  (-0.4594655E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.34529E-04    rms(broyden)= 0.34183E-04
  rms(prec ) = 0.66282E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8540
  1.0216  2.6863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543343
  -Hartree energ DENC   =       -27.44125408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255247
  PAW double counting   =        23.34781931      -23.39920944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146536
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243724 eV

  energy without entropy =       -6.77243724  energy(sigma->0) =       -6.77243724


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




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6650977E-06  (-0.5757066E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543343
  -Hartree energ DENC   =       -27.44124466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255065
  PAW double counting   =        23.34778650      -23.39917655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243791 eV

  energy without entropy =       -6.77243791  energy(sigma->0) =       -6.77243791


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3815     alpha+bet : -0.0552

 val. band max:      -10.3057368527   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687295135   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1370073391
 Fermi energy:       -10.2277814545

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1687      0.00000
      3       0.3790      0.00000
      4       0.9537      0.00000
      5       0.9660      0.00000
      6       1.3502      0.00000
      7       1.3719      0.00000
      8       1.3870      0.00000
      9       1.8889      0.00000
     10       2.2731      0.00000
     11       2.2897      0.00000
     12       2.6930      0.00000
     13       2.7196      0.00000
     14       2.7667      0.00000
     15       2.8417      0.00000
     16       2.8698      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.007  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.007   0.001  -0.336  -0.007
 -0.008  -0.017  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.053  -0.135   0.343
 -0.410   0.058   0.007   0.019  -0.048
 -0.053   0.007   0.001   0.002  -0.006
 -0.135   0.019   0.002   0.006  -0.016
  0.343  -0.048  -0.006  -0.016   0.041


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


    CHARGE:  cpu time      0.1414: real time      0.1414
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0982: 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      13.60652    -2.34844    -0.21265    -2.49235     0.97879    -6.38495
  Hartree    10.31098     8.43988     8.69038    -0.28703     0.11273    -0.73535
  E(xc)      -5.79163    -5.97409    -5.94967    -0.02864     0.01125    -0.07337
  Local     -27.07706   -15.79490   -17.30525     1.75221    -0.68813     4.48887
  n-local    -6.16153    -5.37563    -5.48091     0.12338    -0.04843     0.31607
  augment     0.21740     0.27647     0.26856     0.00926    -0.00364     0.02373
  Kinetic    14.85016    20.73971    19.95120     0.92444    -0.36304     2.36840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03542    -0.02726    -0.02861     0.00128    -0.00047     0.00340
  in kB      -0.05675    -0.04367    -0.04583     0.00204    -0.00076     0.00545
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.056      -0.044      -0.040       0.002      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.189E+02 -.290E+01 -.742E+01   -.235E+02 0.361E+01 0.925E+01   0.466E+01 -.714E+00 -.183E+01   0.557E-05 0.520E-07 -.792E-05
   -.189E+02 0.290E+01 0.742E+01   0.235E+02 -.361E+01 -.925E+01   -.466E+01 0.714E+00 0.183E+01   -.557E-05 -.520E-07 0.792E-05
 -----------------------------------------------------------------------------------------------
   -.448E-11 0.303E-12 0.182E-11   0.000E+00 0.000E+00 0.000E+00   -.491E-12 -.116E-11 -.649E-11   0.346E-11 -.157E-12 -.138E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65445      5.05297      5.13570         0.002889     -0.000414     -0.001103
      5.34555      4.94703      4.86430        -0.002889      0.000414      0.001103
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243791 eV

  energy  without entropy=       -6.77243791  energy(sigma->0) =       -6.77243791
 d Force =-0.1550705E-05[ 0.826E-07,-0.318E-05]  d Energy = 0.1763843E-05-0.331E-05
 d Force = 0.1972551E-05[ 0.347E-03,-0.343E-03]  d Ewald  = 0.1982452E-05-0.990E-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  =        -6.772438  see above
  kinetic energy EKIN   =         0.002244
  kin. lattice  EKIN_LAT=         0.000000  (temperature   26.04 K)
  nose potential ES     =        -0.014245
  nose kinetic   EPS    =         0.013291
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771148 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      0.0833: 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      1.7958: real time      1.7976


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    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
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3448: real time      0.3448

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2741280E-06  (-0.2446622E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.61688E-03    rms(broyden)= 0.61247E-03
  rms(prec ) = 0.68724E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543126
  -Hartree energ DENC   =       -27.44122468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254786
  PAW double counting   =        23.34771332      -23.39910323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243697 eV

  energy without entropy =       -6.77243697  energy(sigma->0) =       -6.77243697


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




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0488
     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      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8760902E-06  (-0.6183529E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543126
  -Hartree energ DENC   =       -27.44120213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254454
  PAW double counting   =        23.34757180      -23.39896155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150819
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243784 eV

  energy without entropy =       -6.77243784  energy(sigma->0) =       -6.77243784


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3804     alpha+bet : -0.0552

 val. band max:      -10.3057540954   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1677440824   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1380100130
 Fermi energy:       -10.2277796526

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1677      0.00000
      3       0.3793      0.00000
      4       0.9540      0.00000
      5       0.9646      0.00000
      6       1.3495      0.00000
      7       1.3748      0.00000
      8       1.3886      0.00000
      9       1.8931      0.00000
     10       2.2753      0.00000
     11       2.2900      0.00000
     12       2.6973      0.00000
     13       2.7196      0.00000
     14       2.7626      0.00000
     15       2.8412      0.00000
     16       2.8730      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.007  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.007   0.001  -0.336  -0.007
 -0.008  -0.017  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052  -0.137   0.342
 -0.410   0.058   0.007   0.019  -0.048
 -0.052   0.007   0.001   0.002  -0.006
 -0.137   0.019   0.002   0.006  -0.016
  0.342  -0.048  -0.006  -0.016   0.040


------------------------ 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      0.0837: real time      0.0838
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      13.52468    -2.35035    -0.12891    -2.47990     0.99244    -6.47392
  Hartree    10.30129     8.43966     8.70030    -0.28558     0.11432    -0.74570
  E(xc)      -5.79273    -5.97411    -5.94854    -0.02847     0.01143    -0.07457
  Local     -27.01904   -15.79355   -17.36464     1.74344    -0.69776     4.55159
  n-local    -6.15747    -5.37554    -5.48506     0.12276    -0.04911     0.32050
  augment     0.21769     0.27648     0.26824     0.00921    -0.00370     0.02407
  Kinetic    14.88073    20.74044    19.91994     0.91978    -0.36816     2.40178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03509    -0.02722    -0.02893     0.00123    -0.00053     0.00375
  in kB      -0.05622    -0.04361    -0.04635     0.00197    -0.00085     0.00601
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.055      -0.044      -0.040       0.002      -0.001       0.009

 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
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.289E+01 -.754E+01   -.235E+02 0.360E+01 0.940E+01   0.465E+01 -.713E+00 -.186E+01   -.445E-04 0.745E-05 -.104E-03
   -.188E+02 0.289E+01 0.754E+01   0.235E+02 -.360E+01 -.940E+01   -.465E+01 0.713E+00 0.186E+01   0.445E-04 -.745E-05 0.104E-03
 -----------------------------------------------------------------------------------------------
   -.812E-11 0.672E-12 -.886E-11   0.000E+00 0.000E+00 0.000E+00   -.552E-11 -.223E-11 -.750E-11   0.735E-11 -.115E-11 0.121E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65532      5.05284      5.13794         0.002585     -0.000356     -0.001927
      5.34468      4.94716      4.86206        -0.002585      0.000356      0.001927
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243784 eV

  energy  without entropy=       -6.77243784  energy(sigma->0) =       -6.77243784
 d Force =-0.1932191E-05[-0.405E-05, 0.181E-06]  d Energy =-0.6313557E-07-0.187E-05
 d Force = 0.2167485E-05[ 0.395E-03,-0.391E-03]  d Ewald  = 0.2167534E-05-0.487E-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  =        -6.772438  see above
  kinetic energy EKIN   =         0.002574
  kin. lattice  EKIN_LAT=         0.000000  (temperature   29.87 K)
  nose potential ES     =        -0.017800
  nose kinetic   EPS    =         0.016517
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771147 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      0.0831: 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      1.1318: real time      1.1333


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3435

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1444515E-05  (-0.2841140E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.64573E-03    rms(broyden)= 0.64022E-03
  rms(prec ) = 0.73221E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542892
  -Hartree energ DENC   =       -27.44124098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255131
  PAW double counting   =        23.34747536      -23.39886540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243552 eV

  energy without entropy =       -6.77243552  energy(sigma->0) =       -6.77243552


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




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    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      0.1041: real time      0.1041
    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) :-0.1117535E-05  (-0.6996661E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.42769E-03    rms(broyden)= 0.42711E-03
  rms(prec ) = 0.49384E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8189
  2.8189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542892
  -Hartree energ DENC   =       -27.44127495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255613
  PAW double counting   =        23.34744949      -23.39883952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243664 eV

  energy without entropy =       -6.77243664  energy(sigma->0) =       -6.77243664


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




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1022: real time      0.1023
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3252: real time      0.3253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1127925E-05  (-0.6079413E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.41135E-04    rms(broyden)= 0.40740E-04
  rms(prec ) = 0.70622E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8541
  1.0257  2.6826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542892
  -Hartree energ DENC   =       -27.44123551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254936
  PAW double counting   =        23.34708958      -23.39847953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147702
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243777 eV

  energy without entropy =       -6.77243777  energy(sigma->0) =       -6.77243777


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




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0500
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.1251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6124716E-06  (-0.5994423E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542892
  -Hartree energ DENC   =       -27.44123569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254910
  PAW double counting   =        23.34711371      -23.39850367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147719
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243838 eV

  energy without entropy =       -6.77243838  energy(sigma->0) =       -6.77243838


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3805     alpha+bet : -0.0552

 val. band max:      -10.3057385928   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678995228   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1378390700
 Fermi energy:       -10.2277783558

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1679      0.00000
      3       0.3790      0.00000
      4       0.9540      0.00000
      5       0.9663      0.00000
      6       1.3517      0.00000
      7       1.3727      0.00000
      8       1.3877      0.00000
      9       1.8911      0.00000
     10       2.2744      0.00000
     11       2.2897      0.00000
     12       2.6944      0.00000
     13       2.7201      0.00000
     14       2.7663      0.00000
     15       2.8432      0.00000
     16       2.8706      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.007  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.007   0.001  -0.336  -0.007
 -0.008  -0.017  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052  -0.139   0.341
 -0.410   0.058   0.007   0.020  -0.048
 -0.052   0.007   0.001   0.003  -0.006
 -0.139   0.020   0.003   0.007  -0.016
  0.341  -0.048  -0.006  -0.016   0.040


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


    CHARGE:  cpu time      0.1365: real time      0.1365
    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      0.0117: real time      0.0117
    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      13.43550    -2.35243    -0.03765    -2.46635     1.00693    -6.56832
  Hartree    10.29092     8.43941     8.71090    -0.28404     0.11597    -0.75647
  E(xc)      -5.79359    -5.97413    -5.94767    -0.02834     0.01157    -0.07547
  Local     -26.95613   -15.79208   -17.42901     1.73393    -0.70792     4.61778
  n-local    -6.15310    -5.37543    -5.48953     0.12210    -0.04982     0.32515
  augment     0.21802     0.27649     0.26789     0.00916    -0.00375     0.02442
  Kinetic    14.91330    20.74118    19.88659     0.91480    -0.37348     2.43642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03533    -0.02724    -0.02872     0.00126    -0.00049     0.00350
  in kB      -0.05661    -0.04365    -0.04601     0.00202    -0.00079     0.00560
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.055      -0.044      -0.038       0.002      -0.001       0.009

 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
 -----------------------------------------------------------------------------------------------
   0.188E+02 -.288E+01 -.767E+01   -.234E+02 0.359E+01 0.956E+01   0.464E+01 -.711E+00 -.189E+01   0.177E-05 0.568E-06 -.992E-05
   -.188E+02 0.288E+01 0.767E+01   0.234E+02 -.359E+01 -.956E+01   -.464E+01 0.711E+00 0.189E+01   -.177E-05 -.568E-06 0.992E-05
 -----------------------------------------------------------------------------------------------
   -.593E-12 0.296E-12 -.298E-12   0.000E+00 0.000E+00 0.000E+00   0.110E-11 0.228E-11 -.647E-11   0.407E-12 -.295E-12 0.495E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65626      5.05269      5.14033         0.002883     -0.000393     -0.001155
      5.34374      4.94731      4.85967        -0.002883      0.000393      0.001155
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243838 eV

  energy  without entropy=       -6.77243838  energy(sigma->0) =       -6.77243838
 d Force =-0.2101387E-05[ 0.360E-07,-0.424E-05]  d Energy = 0.5373263E-06-0.264E-05
 d Force = 0.2335263E-05[ 0.456E-03,-0.452E-03]  d Ewald  = 0.2335322E-05-0.587E-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  =        -6.772438  see above
  kinetic energy EKIN   =         0.002996
  kin. lattice  EKIN_LAT=         0.000000  (temperature   34.77 K)
  nose potential ES     =        -0.021738
  nose kinetic   EPS    =         0.020034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771146 eV

  maximum distance moved by ions :      0.28E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 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      0.0008
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7858: real time      1.7875


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    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      0.1040: real time      0.1040
    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) : 0.1578474E-05  (-0.3313172E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.71840E-03    rms(broyden)= 0.71324E-03
  rms(prec ) = 0.80081E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542646
  -Hartree energ DENC   =       -27.44122869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254904
  PAW double counting   =        23.34712881      -23.39851875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147948
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243619 eV

  energy without entropy =       -6.77243619  energy(sigma->0) =       -6.77243619


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




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1098: real time      0.1098
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3326: real time      0.3327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1159070E-05  (-0.8194756E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.47425E-03    rms(broyden)= 0.47369E-03
  rms(prec ) = 0.53583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8042
  2.8042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542646
  -Hartree energ DENC   =       -27.44119671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254429
  PAW double counting   =        23.34694864      -23.39833832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243735 eV

  energy without entropy =       -6.77243735  energy(sigma->0) =       -6.77243735


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




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0487: real time      0.0488
     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      0.1050
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3297: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1355279E-05  (-0.6559009E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.40623E-04    rms(broyden)= 0.40190E-04
  rms(prec ) = 0.66431E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8482
  1.0307  2.6657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542646
  -Hartree energ DENC   =       -27.44123600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254938
  PAW double counting   =        23.34676701      -23.39815701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243871 eV

  energy without entropy =       -6.77243871  energy(sigma->0) =       -6.77243871


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




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4712481E-06  (-0.5565184E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542646
  -Hartree energ DENC   =       -27.44123149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254841
  PAW double counting   =        23.34676283      -23.39815279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147903
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243918 eV

  energy without entropy =       -6.77243918  energy(sigma->0) =       -6.77243918


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3057395159   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673280887   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384114272
 Fermi energy:       -10.2277713886

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1673      0.00000
      3       0.3791      0.00000
      4       0.9542      0.00000
      5       0.9656      0.00000
      6       1.3520      0.00000
      7       1.3739      0.00000
      8       1.3886      0.00000
      9       1.8934      0.00000
     10       2.2755      0.00000
     11       2.2897      0.00000
     12       2.6966      0.00000
     13       2.7202      0.00000
     14       2.7643      0.00000
     15       2.8437      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.007  -0.017
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.007   0.001  -0.336  -0.007
 -0.008  -0.017  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052  -0.142   0.340
 -0.410   0.058   0.007   0.020  -0.048
 -0.052   0.007   0.001   0.003  -0.006
 -0.142   0.020   0.003   0.007  -0.017
  0.340  -0.048  -0.006  -0.017   0.040


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


    CHARGE:  cpu time      0.1337: real time      0.1337
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0856: real time      0.0856
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      13.33746    -2.35472     0.06268    -2.45145     1.02241    -6.66917
  Hartree    10.27942     8.43914     8.72267    -0.28232     0.11776    -0.76808
  E(xc)      -5.79471    -5.97416    -5.94652    -0.02817     0.01175    -0.07664
  Local     -26.88680   -15.79046   -17.49995     1.72345    -0.71880     4.68868
  n-local    -6.14827    -5.37532    -5.49447     0.12136    -0.05059     0.33014
  augment     0.21838     0.27650     0.26751     0.00911    -0.00381     0.02479
  Kinetic    14.94949    20.74202    19.84956     0.90927    -0.37922     2.47382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03529    -0.02724    -0.02878     0.00125    -0.00050     0.00354
  in kB      -0.05654    -0.04364    -0.04611     0.00201    -0.00080     0.00567
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.055      -0.044      -0.037       0.002      -0.001       0.009

 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
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.287E+01 -.781E+01   -.234E+02 0.358E+01 0.974E+01   0.462E+01 -.709E+00 -.193E+01   0.577E-06 0.635E-06 -.126E-04
   -.187E+02 0.287E+01 0.781E+01   0.234E+02 -.358E+01 -.974E+01   -.462E+01 0.709E+00 0.193E+01   -.577E-06 -.635E-06 0.126E-04
 -----------------------------------------------------------------------------------------------
   0.255E-11 -.105E-12 0.392E-12   0.000E+00 0.000E+00 0.000E+00   -.779E-12 0.117E-11 0.444E-13   -.214E-11 0.978E-14 -.542E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65731      5.05253      5.14292         0.002876     -0.000381     -0.001179
      5.34269      4.94747      4.85708        -0.002876      0.000381      0.001179
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243918 eV

  energy  without entropy=       -6.77243918  energy(sigma->0) =       -6.77243918
 d Force = 0.9395775E-07[ 0.234E-07, 0.164E-06]  d Energy = 0.7946518E-06-0.701E-06
 d Force = 0.2461221E-05[ 0.535E-03,-0.530E-03]  d Ewald  = 0.2461292E-05-0.711E-10
 


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


    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  =        -6.772439  see above
  kinetic energy EKIN   =         0.003542
  kin. lattice  EKIN_LAT=         0.000000  (temperature   41.10 K)
  nose potential ES     =        -0.026051
  nose kinetic   EPS    =         0.023807
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771142 eV

  maximum distance moved by ions :      0.30E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 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      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7957: real time      1.7976


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    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      0.1046: real time      0.1046
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3441: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2730460E-05  (-0.3943827E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.78562E-03    rms(broyden)= 0.77997E-03
  rms(prec ) = 0.87591E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542371
  -Hartree energ DENC   =       -27.44122417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254865
  PAW double counting   =        23.34674008      -23.39812999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243597 eV

  energy without entropy =       -6.77243597  energy(sigma->0) =       -6.77243597


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




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3279

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1329500E-05  (-0.9341780E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.51661E-03    rms(broyden)= 0.51601E-03
  rms(prec ) = 0.58375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7931
  2.7931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542371
  -Hartree energ DENC   =       -27.44117717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254167
  PAW double counting   =        23.34651363      -23.39790321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152237
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243730 eV

  energy without entropy =       -6.77243730  energy(sigma->0) =       -6.77243730


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




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3279: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1431132E-05  (-0.7795057E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.42917E-04    rms(broyden)= 0.42438E-04
  rms(prec ) = 0.71074E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8485
  1.0306  2.6664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542371
  -Hartree energ DENC   =       -27.44123461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254936
  PAW double counting   =        23.34635308      -23.39774308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147363
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243874 eV

  energy without entropy =       -6.77243874  energy(sigma->0) =       -6.77243874


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




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    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
    --------------------------------------------
      LOOP:  cpu time      0.1303: real time      0.1304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4892179E-06  (-0.6385470E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542371
  -Hartree energ DENC   =       -27.44122989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254836
  PAW double counting   =        23.34634311      -23.39773306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243922 eV

  energy without entropy =       -6.77243922  energy(sigma->0) =       -6.77243922


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3796     alpha+bet : -0.0552

 val. band max:      -10.3057389411   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671095460   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1386293951
 Fermi energy:       -10.2277716716

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1671      0.00000
      3       0.3790      0.00000
      4       0.9543      0.00000
      5       0.9661      0.00000
      6       1.3529      0.00000
      7       1.3738      0.00000
      8       1.3886      0.00000
      9       1.8937      0.00000
     10       2.2757      0.00000
     11       2.2896      0.00000
     12       2.6964      0.00000
     13       2.7203      0.00000
     14       2.7649      0.00000
     15       2.8446      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
 -2.342  -4.036   0.001   0.003  -0.008
 -4.036  -6.870   0.003   0.007  -0.016
  0.001   0.003  -0.338   0.001  -0.003
  0.003   0.007   0.001  -0.336  -0.007
 -0.008  -0.016  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052  -0.145   0.339
 -0.410   0.058   0.007   0.020  -0.048
 -0.052   0.007   0.001   0.003  -0.006
 -0.145   0.020   0.003   0.007  -0.017
  0.339  -0.048  -0.006  -0.017   0.040


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0925: real time      0.0925
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0987: real time      0.0987
    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      13.22880    -2.35725     0.17387    -2.43494     1.03905    -6.77750
  Hartree    10.26667     8.43884     8.73571    -0.28042     0.11967    -0.78056
  E(xc)      -5.79595    -5.97419    -5.94525    -0.02798     0.01194    -0.07788
  Local     -26.80996   -15.78867   -17.57858     1.71185    -0.73050     4.76484
  n-local    -6.14291    -5.37519    -5.49995     0.12054    -0.05141     0.33550
  augment     0.21877     0.27651     0.26709     0.00905    -0.00387     0.02519
  Kinetic    14.98960    20.74296    19.80851     0.90315    -0.38539     2.51400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03523    -0.02724    -0.02885     0.00124    -0.00051     0.00359
  in kB      -0.05644    -0.04364    -0.04623     0.00199    -0.00082     0.00576
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.055      -0.044      -0.036       0.002      -0.001       0.010

 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
 -----------------------------------------------------------------------------------------------
   0.187E+02 -.286E+01 -.797E+01   -.233E+02 0.357E+01 0.993E+01   0.461E+01 -.706E+00 -.197E+01   -.874E-07 0.736E-06 -.140E-04
   -.187E+02 0.286E+01 0.797E+01   0.233E+02 -.357E+01 -.993E+01   -.461E+01 0.706E+00 0.197E+01   0.874E-07 -.736E-06 0.140E-04
 -----------------------------------------------------------------------------------------------
   0.358E-11 -.304E-12 -.621E-12   0.000E+00 0.000E+00 0.000E+00   0.508E-12 -.333E-11 0.140E-11   -.298E-11 0.167E-12 0.498E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65847      5.05236      5.14574         0.002874     -0.000371     -0.001195
      5.34153      4.94764      4.85426        -0.002874      0.000371      0.001195
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243922 eV

  energy  without entropy=       -6.77243922  energy(sigma->0) =       -6.77243922
 d Force = 0.1230406E-06[ 0.716E-07, 0.174E-06]  d Energy = 0.4814193E-07 0.749E-07
 d Force = 0.2751263E-05[ 0.637E-03,-0.631E-03]  d Ewald  = 0.2751362E-05-0.992E-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  =        -6.772439  see above
  kinetic energy EKIN   =         0.004246
  kin. lattice  EKIN_LAT=         0.000000  (temperature   49.28 K)
  nose potential ES     =        -0.030732
  nose kinetic   EPS    =         0.027789
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771135 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      0.0831: 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      1.8047: real time      1.8066


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0676
    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      0.1055: real time      0.1055
    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) : 0.3520421E-05  (-0.4760555E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418905 magnetization 

 Broyden mixing:
  rms(total) = 0.86307E-03    rms(broyden)= 0.85685E-03
  rms(prec ) = 0.96256E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542075
  -Hartree energ DENC   =       -27.44122349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254914
  PAW double counting   =        23.34631138      -23.39770128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243522 eV

  energy without entropy =       -6.77243522  energy(sigma->0) =       -6.77243522


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




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3262: real time      0.3264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1685570E-05  (-0.1138623E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.56778E-03    rms(broyden)= 0.56712E-03
  rms(prec ) = 0.64158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7926
  2.7926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542075
  -Hartree energ DENC   =       -27.44116899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254081
  PAW double counting   =        23.34610694      -23.39749638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152645
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243690 eV

  energy without entropy =       -6.77243690  energy(sigma->0) =       -6.77243690


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




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0265: 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      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1685996E-05  (-0.9408145E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.46908E-04    rms(broyden)= 0.46376E-04
  rms(prec ) = 0.77877E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8482
  1.0291  2.6673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542075
  -Hartree energ DENC   =       -27.44123401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254965
  PAW double counting   =        23.34587873      -23.39726873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147141
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243859 eV

  energy without entropy =       -6.77243859  energy(sigma->0) =       -6.77243859


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




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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
    --------------------------------------------
      LOOP:  cpu time      0.1301: real time      0.1302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5637063E-06  (-0.7477254E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542075
  -Hartree energ DENC   =       -27.44122978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254869
  PAW double counting   =        23.34586796      -23.39725791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243915 eV

  energy without entropy =       -6.77243915  energy(sigma->0) =       -6.77243915


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3800     alpha+bet : -0.0552

 val. band max:      -10.3057376442   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674388079   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1382988363
 Fermi energy:       -10.2277754210

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1674      0.00000
      3       0.3789      0.00000
      4       0.9541      0.00000
      5       0.9666      0.00000
      6       1.3531      0.00000
      7       1.3728      0.00000
      8       1.3882      0.00000
      9       1.8927      0.00000
     10       2.2751      0.00000
     11       2.2893      0.00000
     12       2.6955      0.00000
     13       2.7202      0.00000
     14       2.7657      0.00000
     15       2.8445      0.00000
     16       2.8710      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.003   0.007  -0.016
  0.001   0.003  -0.338   0.001  -0.003
  0.004   0.007   0.001  -0.336  -0.007
 -0.008  -0.016  -0.003  -0.007  -0.322
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052  -0.148   0.338
 -0.410   0.058   0.007   0.021  -0.048
 -0.052   0.007   0.001   0.003  -0.006
 -0.148   0.021   0.003   0.008  -0.017
  0.338  -0.048  -0.006  -0.017   0.039


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


    CHARGE:  cpu time      0.1436: real time      0.1436
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0131: real time      0.0131
    STRESS:  cpu time      0.0854: real time      0.0854
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0987: real time      0.0987
    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      13.10742    -2.36008     0.29808    -2.41650     1.05702    -6.89445
  Hartree    10.25244     8.43851     8.75028    -0.27830     0.12174    -0.79403
  E(xc)      -5.79734    -5.97422    -5.94383    -0.02777     0.01215    -0.07922
  Local     -26.72412   -15.78666   -17.66641     1.69888    -0.74313     4.84706
  n-local    -6.13693    -5.37505    -5.50606     0.11963    -0.05230     0.34129
  augment     0.21922     0.27652     0.26662     0.00898    -0.00393     0.02563
  Kinetic    15.03442    20.74400    19.76265     0.89631    -0.39206     2.55739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03515    -0.02724    -0.02893     0.00123    -0.00052     0.00366
  in kB      -0.05632    -0.04364    -0.04636     0.00198    -0.00083     0.00586
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.054      -0.044      -0.034       0.002      -0.002       0.011

 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
 -----------------------------------------------------------------------------------------------
   0.186E+02 -.285E+01 -.814E+01   -.232E+02 0.355E+01 0.101E+02   0.459E+01 -.703E+00 -.201E+01   -.476E-06 0.847E-06 -.153E-04
   -.186E+02 0.285E+01 0.814E+01   0.232E+02 -.355E+01 -.101E+02   -.459E+01 0.703E+00 0.201E+01   0.476E-06 -.847E-06 0.153E-04
 -----------------------------------------------------------------------------------------------
   0.217E-11 -.357E-12 -.343E-12   0.000E+00 0.000E+00 0.000E+00   0.364E-11 0.550E-11 0.190E-12   -.180E-11 0.256E-12 -.392E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.65977      5.05216      5.14882         0.002871     -0.000364     -0.001202
      5.34023      4.94784      4.85118        -0.002871      0.000364      0.001202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243915 eV

  energy  without entropy=       -6.77243915  energy(sigma->0) =       -6.77243915
 d Force = 0.2308364E-06[ 0.204E-06, 0.258E-06]  d Energy =-0.7436689E-07 0.305E-06
 d Force = 0.2958400E-05[ 0.768E-03,-0.762E-03]  d Ewald  = 0.2958525E-05-0.126E-09
 


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


    POTLOK:  cpu time      0.1393: 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  =        -6.772439  see above
  kinetic energy EKIN   =         0.005162
  kin. lattice  EKIN_LAT=         0.000000  (temperature   59.91 K)
  nose potential ES     =        -0.035768
  nose kinetic   EPS    =         0.031918
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771126 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      0.0858: real time      0.0858
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0101: real time      0.0101
     LOOP+:  cpu time      1.8088: real time      1.8106


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0696
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0268: real time      0.0269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1078
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3502: real time      0.3505

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4294424E-05  (-0.5824842E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.95436E-03    rms(broyden)= 0.94748E-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  =        11.04541743
  -Hartree energ DENC   =       -27.44122375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254996
  PAW double counting   =        23.34582748      -23.39721737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243429 eV

  energy without entropy =       -6.77243429  energy(sigma->0) =       -6.77243429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2177143E-05  (-0.1403800E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.62820E-03    rms(broyden)= 0.62747E-03
  rms(prec ) = 0.70984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7931
  2.7931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541743
  -Hartree energ DENC   =       -27.44115908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254000
  PAW double counting   =        23.34561522      -23.39700455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153193
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243647 eV

  energy without entropy =       -6.77243647  energy(sigma->0) =       -6.77243647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1117: real time      0.1118
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3356: real time      0.3357

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2042682E-05  (-0.1152115E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.51881E-04    rms(broyden)= 0.51290E-04
  rms(prec ) = 0.86196E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  1.0284  2.6675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541743
  -Hartree energ DENC   =       -27.44123742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255068
  PAW double counting   =        23.34535513      -23.39674514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243851 eV

  energy without entropy =       -6.77243851  energy(sigma->0) =       -6.77243851


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0311: real time      0.0312
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1303: real time      0.1305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6672783E-06  (-0.8995329E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541743
  -Hartree energ DENC   =       -27.44123184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254945
  PAW double counting   =        23.34533916      -23.39672911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243918 eV

  energy without entropy =       -6.77243918  energy(sigma->0) =       -6.77243918


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057353522   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680019263   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377334259
 Fermi energy:       -10.2277795054

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1680      0.00000
      3       0.3787      0.00000
      4       0.9539      0.00000
      5       0.9671      0.00000
      6       1.3528      0.00000
      7       1.3716      0.00000
      8       1.3876      0.00000
      9       1.8912      0.00000
     10       2.2741      0.00000
     11       2.2887      0.00000
     12       2.6945      0.00000
     13       2.7199      0.00000
     14       2.7662      0.00000
     15       2.8440      0.00000
     16       2.8699      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.003   0.007  -0.016
  0.001   0.003  -0.338   0.001  -0.002
  0.004   0.007   0.001  -0.335  -0.007
 -0.008  -0.016  -0.002  -0.007  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.052  -0.151   0.336
 -0.410   0.058   0.007   0.021  -0.048
 -0.052   0.007   0.001   0.003  -0.006
 -0.151   0.021   0.003   0.008  -0.018
  0.336  -0.048  -0.006  -0.018   0.039


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1434: real time      0.1434
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0133: real time      0.0133
    STRESS:  cpu time      0.0855: real time      0.0855
    FORHAR:  cpu time      0.0118: real time      0.0118
    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      12.97075    -2.36326     0.43792    -2.39575     1.07650    -7.02124
  Hartree    10.23641     8.43814     8.76668    -0.27591     0.12399    -0.80863
  E(xc)      -5.79890    -5.97426    -5.94223    -0.02753     0.01237    -0.08068
  Local     -26.62748   -15.78441   -17.76530     1.68430    -0.75683     4.93620
  n-local    -6.13020    -5.37489    -5.51295     0.11860    -0.05327     0.34756
  augment     0.21972     0.27653     0.26610     0.00891    -0.00400     0.02610
  Kinetic    15.08488    20.74518    19.71101     0.88861    -0.39929     2.60443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03507    -0.02723    -0.02902     0.00122    -0.00053     0.00373
  in kB      -0.05619    -0.04363    -0.04650     0.00196    -0.00085     0.00597
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.053      -0.044      -0.031       0.002      -0.002       0.013

 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
 -----------------------------------------------------------------------------------------------
   0.185E+02 -.284E+01 -.832E+01   -.231E+02 0.354E+01 0.104E+02   0.457E+01 -.700E+00 -.205E+01   -.439E-06 0.926E-06 -.170E-04
   -.185E+02 0.284E+01 0.832E+01   0.231E+02 -.354E+01 -.104E+02   -.457E+01 0.700E+00 0.205E+01   0.439E-06 -.926E-06 0.170E-04
 -----------------------------------------------------------------------------------------------
   0.433E-12 -.187E-13 0.123E-12   0.000E+00 0.000E+00 0.000E+00   0.344E-11 -.112E-11 0.350E-11   -.417E-12 0.233E-13 -.335E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66124      5.05194      5.15221         0.002867     -0.000360     -0.001202
      5.33876      4.94806      4.84779        -0.002867      0.000360      0.001202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243918 eV

  energy  without entropy=       -6.77243918  energy(sigma->0) =       -6.77243918
 d Force = 0.4378884E-06[ 0.432E-06, 0.444E-06]  d Energy = 0.2897340E-07 0.409E-06
 d Force = 0.3320119E-05[ 0.940E-03,-0.933E-03]  d Ewald  = 0.3320292E-05-0.173E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772439  see above
  kinetic energy EKIN   =         0.006360
  kin. lattice  EKIN_LAT=         0.000000  (temperature   73.80 K)
  nose potential ES     =        -0.041144
  nose kinetic   EPS    =         0.036110
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771114 eV

  maximum distance moved by ions :      0.41E-03

      MLFF:  cpu time      0.0003: real time      0.0044
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0849: real time      0.0850
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.8214: real time      1.8272


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0492: real time      0.0492
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1131
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3553: real time      0.3554

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5240612E-05  (-0.7219625E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.10624E-02    rms(broyden)= 0.10547E-02
  rms(prec ) = 0.11850E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541375
  -Hartree energ DENC   =       -27.44122387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255096
  PAW double counting   =        23.34528610      -23.39667597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243327 eV

  energy without entropy =       -6.77243327  energy(sigma->0) =       -6.77243327


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    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      0.1204: real time      0.1204
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3457: real time      0.3458

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2854737E-05  (-0.1744488E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.69941E-03    rms(broyden)= 0.69859E-03
  rms(prec ) = 0.79029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7924
  2.7924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541375
  -Hartree energ DENC   =       -27.44114363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253857
  PAW double counting   =        23.34505317      -23.39644233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243613 eV

  energy without entropy =       -6.77243613  energy(sigma->0) =       -6.77243613


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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
    CHARGE:  cpu time      0.1080: real time      0.1080
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3314: real time      0.3316

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2501643E-05  (-0.1430577E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.57599E-04    rms(broyden)= 0.56939E-04
  rms(prec ) = 0.96062E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  1.0278  2.6678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541375
  -Hartree energ DENC   =       -27.44124322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255217
  PAW double counting   =        23.34478803      -23.39617806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145772
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243863 eV

  energy without entropy =       -6.77243863  energy(sigma->0) =       -6.77243863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    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      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7861425E-06  (-0.1111371E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541375
  -Hartree energ DENC   =       -27.44123537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255053
  PAW double counting   =        23.34476241      -23.39615236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243941 eV

  energy without entropy =       -6.77243941  energy(sigma->0) =       -6.77243941


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3813     alpha+bet : -0.0552

 val. band max:      -10.3057324012   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687152718   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1370171293
 Fermi energy:       -10.2277840775

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1687      0.00000
      3       0.3785      0.00000
      4       0.9536      0.00000
      5       0.9674      0.00000
      6       1.3524      0.00000
      7       1.3702      0.00000
      8       1.3869      0.00000
      9       1.8896      0.00000
     10       2.2730      0.00000
     11       2.2880      0.00000
     12       2.6935      0.00000
     13       2.7195      0.00000
     14       2.7667      0.00000
     15       2.8433      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.002   0.008  -0.016
  0.001   0.002  -0.338   0.001  -0.002
  0.004   0.008   0.001  -0.335  -0.007
 -0.008  -0.016  -0.002  -0.007  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.051  -0.155   0.335
 -0.410   0.058   0.007   0.022  -0.047
 -0.051   0.007   0.001   0.003  -0.006
 -0.155   0.022   0.003   0.008  -0.018
  0.335  -0.047  -0.006  -0.018   0.039


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1418: real time      0.1418
    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      0.0839
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      12.81570    -2.36687     0.59658    -2.37222     1.09770    -7.15918
  Hartree    10.21822     8.43772     8.78529    -0.27320     0.12643    -0.82452
  E(xc)      -5.80068    -5.97430    -5.94042    -0.02726     0.01261    -0.08227
  Local     -26.51783   -15.78186   -17.87750     1.66775    -0.77174     5.03318
  n-local    -6.12256    -5.37471    -5.52076     0.11743    -0.05432     0.35439
  augment     0.22030     0.27654     0.26551     0.00882    -0.00408     0.02661
  Kinetic    15.14213    20.74651    19.65243     0.87988    -0.40715     2.65560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03498    -0.02723    -0.02912     0.00121    -0.00054     0.00380
  in kB      -0.05604    -0.04363    -0.04665     0.00193    -0.00086     0.00609
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.052      -0.044      -0.028       0.001      -0.002       0.014

 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
 -----------------------------------------------------------------------------------------------
   0.184E+02 -.283E+01 -.853E+01   -.230E+02 0.352E+01 0.106E+02   0.455E+01 -.697E+00 -.210E+01   -.272E-06 0.101E-05 -.189E-04
   -.184E+02 0.283E+01 0.853E+01   0.230E+02 -.352E+01 -.106E+02   -.455E+01 0.697E+00 0.210E+01   0.272E-06 -.101E-05 0.189E-04
 -----------------------------------------------------------------------------------------------
   -.238E-12 0.268E-12 0.528E-12   0.000E+00 0.000E+00 0.000E+00   0.115E-11 -.105E-11 -.904E-12   0.122E-12 -.291E-12 -.582E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66292      5.05168      5.15597         0.002860     -0.000358     -0.001196
      5.33708      4.94832      4.84403        -0.002860      0.000358      0.001196
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243941 eV

  energy  without entropy=       -6.77243941  energy(sigma->0) =       -6.77243941
 d Force = 0.7631068E-06[ 0.776E-06, 0.750E-06]  d Energy = 0.2346316E-06 0.528E-06
 d Force = 0.3681468E-05[ 0.116E-02,-0.116E-02]  d Ewald  = 0.3681706E-05-0.238E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772439  see above
  kinetic energy EKIN   =         0.007932
  kin. lattice  EKIN_LAT=         0.000000  (temperature   92.05 K)
  nose potential ES     =        -0.046840
  nose kinetic   EPS    =         0.040251
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771096 eV

  maximum distance moved by ions :      0.46E-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      0.0094: real time      0.0095
     LOOP+:  cpu time      1.8268: real time      1.8284


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0689
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6472651E-05  (-0.9056726E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.11900E-02    rms(broyden)= 0.11814E-02
  rms(prec ) = 0.13272E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540973
  -Hartree energ DENC   =       -27.44122461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255225
  PAW double counting   =        23.34469088      -23.39608073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146610
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243216 eV

  energy without entropy =       -6.77243216  energy(sigma->0) =       -6.77243216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1018: real time      0.1019
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3235: real time      0.3237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3768898E-05  (-0.2190508E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.78333E-03    rms(broyden)= 0.78241E-03
  rms(prec ) = 0.88513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7910
  2.7910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540973
  -Hartree energ DENC   =       -27.44112359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253662
  PAW double counting   =        23.34444041      -23.39582937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243592 eV

  energy without entropy =       -6.77243592  energy(sigma->0) =       -6.77243592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0275: real time      0.0275
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.0986: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3464: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3092014E-05  (-0.1800760E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.64233E-04    rms(broyden)= 0.63492E-04
  rms(prec ) = 0.10773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8477
  1.0274  2.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540973
  -Hartree energ DENC   =       -27.44125034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255397
  PAW double counting   =        23.34418821      -23.39557828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144873
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243902 eV

  energy without entropy =       -6.77243902  energy(sigma->0) =       -6.77243902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9509340E-06  (-0.1390063E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540973
  -Hartree energ DENC   =       -27.44124002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255187
  PAW double counting   =        23.34414952      -23.39553948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243997 eV

  energy without entropy =       -6.77243997  energy(sigma->0) =       -6.77243997


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3823     alpha+bet : -0.0552

 val. band max:      -10.3057290033   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696086332   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1361203700
 Fermi energy:       -10.2277892555

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1696      0.00000
      3       0.3783      0.00000
      4       0.9533      0.00000
      5       0.9678      0.00000
      6       1.3517      0.00000
      7       1.3685      0.00000
      8       1.3861      0.00000
      9       1.8878      0.00000
     10       2.2716      0.00000
     11       2.2871      0.00000
     12       2.6923      0.00000
     13       2.7191      0.00000
     14       2.7671      0.00000
     15       2.8422      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.002   0.008  -0.016
  0.001   0.002  -0.338   0.001  -0.002
  0.004   0.008   0.001  -0.335  -0.008
 -0.008  -0.016  -0.002  -0.008  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.051  -0.159   0.333
 -0.410   0.058   0.007   0.022  -0.047
 -0.051   0.007   0.001   0.003  -0.006
 -0.159   0.022   0.003   0.009  -0.018
  0.333  -0.047  -0.006  -0.018   0.038


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1410: real time      0.1410
    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      0.0119: 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      12.63851    -2.37099     0.77789    -2.34533     1.12083    -7.30955
  Hartree    10.19743     8.43723     8.80656    -0.27010     0.12909    -0.84184
  E(xc)      -5.80271    -5.97435    -5.93835    -0.02695     0.01288    -0.08399
  Local     -26.39253   -15.77895   -18.00571     1.64884    -0.78799     5.13889
  n-local    -6.11383    -5.37451    -5.52969     0.11610    -0.05546     0.36183
  augment     0.22095     0.27656     0.26485     0.00872    -0.00416     0.02717
  Kinetic    15.20756    20.74803    19.58549     0.86990    -0.41573     2.71138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03486    -0.02723    -0.02922     0.00119    -0.00055     0.00389
  in kB      -0.05585    -0.04363    -0.04682     0.00190    -0.00087     0.00623
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.051      -0.044      -0.023       0.001      -0.003       0.017

 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 -.281E+01 -.876E+01   -.228E+02 0.350E+01 0.109E+02   0.452E+01 -.693E+00 -.216E+01   -.165E-06 0.112E-05 -.212E-04
   -.183E+02 0.281E+01 0.876E+01   0.228E+02 -.350E+01 -.109E+02   -.452E+01 0.693E+00 0.216E+01   0.165E-06 -.112E-05 0.212E-04
 -----------------------------------------------------------------------------------------------
   0.504E-12 0.358E-12 -.568E-13   0.000E+00 0.000E+00 0.000E+00   0.576E-11 -.876E-12 0.145E-11   -.573E-12 -.553E-12 -.329E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66484      5.05139      5.16017         0.002849     -0.000359     -0.001190
      5.33516      4.94861      4.83983        -0.002849      0.000359      0.001190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243997 eV

  energy  without entropy=       -6.77243997  energy(sigma->0) =       -6.77243997
 d Force = 0.1207399E-05[ 0.121E-05, 0.121E-05]  d Energy = 0.5530514E-06 0.654E-06
 d Force = 0.4024596E-05[ 0.146E-02,-0.145E-02]  d Ewald  = 0.4024923E-05-0.327E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: real time      0.1364


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772440  see above
  kinetic energy EKIN   =         0.010008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  116.14 K)
  nose potential ES     =        -0.052831
  nose kinetic   EPS    =         0.044189
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771074 eV

  maximum distance moved by ions :      0.52E-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      1.8061: real time      1.8079


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8168978E-05  (-0.1148558E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418898 magnetization 

 Broyden mixing:
  rms(total) = 0.13402E-02    rms(broyden)= 0.13305E-02
  rms(prec ) = 0.14948E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44122647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255405
  PAW double counting   =        23.34405352      -23.39544335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146020
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243085 eV

  energy without entropy =       -6.77243085  energy(sigma->0) =       -6.77243085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1032: real time      0.1032
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3249: real time      0.3250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5061350E-05  (-0.2777733E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.88215E-03    rms(broyden)= 0.88112E-03
  rms(prec ) = 0.99682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7893
  2.7893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44110212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253469
  PAW double counting   =        23.34380376      -23.39519247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157137
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243591 eV

  energy without entropy =       -6.77243591  energy(sigma->0) =       -6.77243591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3238: real time      0.3239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3793203E-05  (-0.2279627E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.71949E-04    rms(broyden)= 0.71113E-04
  rms(prec ) = 0.12145E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8474
  1.0265  2.6683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44126280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255668
  PAW double counting   =        23.34358789      -23.39497802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243970 eV

  energy without entropy =       -6.77243970  energy(sigma->0) =       -6.77243970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   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
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3265: real time      0.3266

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1160690E-05  (-0.1770324E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.41293E-04    rms(broyden)= 0.41226E-04
  rms(prec ) = 0.90959E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2087
  1.0118  3.1313  2.4830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44124815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255383
  PAW double counting   =        23.34352838      -23.39491836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144817
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244086 eV

  energy without entropy =       -6.77244086  energy(sigma->0) =       -6.77244086


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1018: real time      0.1018
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3250: real time      0.3251

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2370962E-05  (-0.1084794E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.12201E-04    rms(broyden)= 0.12190E-04
  rms(prec ) = 0.36625E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0679
  3.3632  2.6591  0.9984  1.2508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44122476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254904
  PAW double counting   =        23.34339429      -23.39478409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244323 eV

  energy without entropy =       -6.77244323  energy(sigma->0) =       -6.77244323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1834630E-05  (-0.5266983E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.12165E-04    rms(broyden)= 0.12164E-04
  rms(prec ) = 0.22618E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4176
  4.6128  2.9515  2.5557  1.0113  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44122219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254752
  PAW double counting   =        23.34341434      -23.39480417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147219
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244507 eV

  energy without entropy =       -6.77244507  energy(sigma->0) =       -6.77244507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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
    CHARGE:  cpu time      0.1023: real time      0.1024
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      0.3317: real time      0.3318

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1025734E-05  (-0.2636039E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.42680E-05    rms(broyden)= 0.42679E-05
  rms(prec ) = 0.98293E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8588
  6.3824  1.0042  0.9843  3.5549  2.6969  2.5303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44122458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254719
  PAW double counting   =        23.34345118      -23.39484107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244609 eV

  energy without entropy =       -6.77244609  energy(sigma->0) =       -6.77244609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0481: real time      0.0481
     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      0.1289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4915749E-06  (-0.1669044E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540518
  -Hartree energ DENC   =       -27.44121076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254492
  PAW double counting   =        23.34340232      -23.39479211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244659 eV

  energy without entropy =       -6.77244659  energy(sigma->0) =       -6.77244659


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3768     alpha+bet : -0.0552

 val. band max:      -10.3057412830   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647646394   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1409766436
 Fermi energy:       -10.2277134414

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1648      0.00000
      3       0.3808      0.00000
      4       0.9551      0.00000
      5       0.9578      0.00000
      6       1.3478      0.00000
      7       1.3852      0.00000
      8       1.3921      0.00000
      9       1.9171      0.00000
     10       2.2811      0.00000
     11       2.2849      0.00000
     12       2.7115      0.00000
     13       2.7203      0.00000
     14       2.7481      0.00000
     15       2.8428      0.00000
     16       2.8821      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.002   0.008  -0.016
  0.001   0.002  -0.338   0.001  -0.002
  0.004   0.008   0.001  -0.335  -0.008
 -0.008  -0.016  -0.002  -0.008  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.051  -0.164   0.330
 -0.410   0.058   0.007   0.023  -0.047
 -0.051   0.007   0.001   0.003  -0.006
 -0.164   0.023   0.003   0.009  -0.019
  0.330  -0.047  -0.006  -0.019   0.038


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0833: real time      0.0833
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.1002: real time      0.1003
    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      12.43463    -2.37573     0.98651    -2.31439     1.14606    -7.47356
  Hartree    10.17356     8.43667     8.83098    -0.26654     0.13199    -0.86070
  E(xc)      -5.80503    -5.97439    -5.93595    -0.02659     0.01317    -0.08588
  Local     -26.24840   -15.77559   -18.15318     1.62710    -0.80573     5.25416
  n-local    -6.10378    -5.37427    -5.53997     0.11457    -0.05671     0.36994
  augment     0.22172     0.27657     0.26409     0.00861    -0.00425     0.02778
  Kinetic    15.28267    20.74978    19.50861     0.85844    -0.42507     2.77210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03489    -0.02722    -0.02917     0.00119    -0.00054     0.00384
  in kB      -0.05590    -0.04361    -0.04673     0.00191    -0.00086     0.00615
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.049      -0.043      -0.017       0.001      -0.003       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
 -----------------------------------------------------------------------------------------------
   0.182E+02 -.279E+01 -.901E+01   -.227E+02 0.348E+01 0.112E+02   0.449E+01 -.689E+00 -.222E+01   -.114E-05 0.309E-06 -.155E-05
   -.182E+02 0.279E+01 0.901E+01   0.227E+02 -.348E+01 -.112E+02   -.449E+01 0.689E+00 0.222E+01   0.114E-05 -.309E-06 0.155E-05
 -----------------------------------------------------------------------------------------------
   0.153E-12 -.107E-13 -.174E-12   0.000E+00 0.000E+00 0.000E+00   -.110E-11 0.111E-11 -.329E-11   -.152E-12 0.191E-14 0.975E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66707      5.05105      5.16486         0.002826     -0.000371     -0.001182
      5.33293      4.94895      4.83514        -0.002826      0.000371      0.001182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244659 eV

  energy  without entropy=       -6.77244659  energy(sigma->0) =       -6.77244659
 d Force = 0.1774001E-05[ 0.176E-05, 0.179E-05]  d Energy = 0.6618232E-05-0.484E-05
 d Force = 0.4544310E-05[ 0.185E-02,-0.184E-02]  d Ewald  = 0.4544781E-05-0.471E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772447  see above
  kinetic energy EKIN   =         0.012755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  148.02 K)
  nose potential ES     =        -0.059082
  nose kinetic   EPS    =         0.047724
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771049 eV

  maximum distance moved by ions :      0.59E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.408 BETA=-1.438
    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      3.0936: real time      3.0958


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time      0.0331: real time      0.0331
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1155
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3625: real time      0.3626

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8277761E-05  (-0.2026492E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.27426E-04    rms(broyden)= 0.27365E-04
  rms(prec ) = 0.83005E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540012
  -Hartree energ DENC   =       -27.44118338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254945
  PAW double counting   =        23.34281867      -23.39420852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150059
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243782 eV

  energy without entropy =       -6.77243782  energy(sigma->0) =       -6.77243782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0287: real time      0.0287
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1185: real time      0.1185
    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) :-0.2171198E-05  (-0.5885482E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.20268E-04    rms(broyden)= 0.20263E-04
  rms(prec ) = 0.70465E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4212
  1.4212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540012
  -Hartree energ DENC   =       -27.44125759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255880
  PAW double counting   =        23.34291927      -23.39430944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243999 eV

  energy without entropy =       -6.77243999  energy(sigma->0) =       -6.77243999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0527: real time      0.0528
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time      0.0283: real time      0.0283
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1166: real time      0.1166
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      0.3460: real time      0.3461

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4681293E-05  (-0.1014782E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.10045E-04    rms(broyden)= 0.10044E-04
  rms(prec ) = 0.41925E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2153
  1.0027  3.4279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540012
  -Hartree energ DENC   =       -27.44122777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255071
  PAW double counting   =        23.34277337      -23.39416318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244467 eV

  energy without entropy =       -6.77244467  energy(sigma->0) =       -6.77244467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0522
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0289: real time      0.0289
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1176: real time      0.1177
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      0.3466: real time      0.3468

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3111064E-05  (-0.1288508E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.92973E-05    rms(broyden)= 0.92973E-05
  rms(prec ) = 0.19259E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4230
  6.4595  1.0097  2.7998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540012
  -Hartree energ DENC   =       -27.44120728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254510
  PAW double counting   =        23.34269516      -23.39408475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244778 eV

  energy without entropy =       -6.77244778  energy(sigma->0) =       -6.77244778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0510
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0328: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1325: real time      0.1327

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9134445E-06  (-0.2564203E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540012
  -Hartree energ DENC   =       -27.44123754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254915
  PAW double counting   =        23.34285038      -23.39424036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145687
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244869 eV

  energy without entropy =       -6.77244869  energy(sigma->0) =       -6.77244869


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.3057284340   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663835001   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1393449339
 Fermi energy:       -10.2277642930

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1664      0.00000
      3       0.3777      0.00000
      4       0.9546      0.00000
      5       0.9647      0.00000
      6       1.3609      0.00000
      7       1.3698      0.00000
      8       1.3876      0.00000
      9       1.9131      0.00000
     10       2.2707      0.00000
     11       2.2822      0.00000
     12       2.7021      0.00000
     13       2.7197      0.00000
     14       2.7587      0.00000
     15       2.8466      0.00000
     16       2.8713      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.002   0.008  -0.016
  0.001   0.002  -0.338   0.001  -0.002
  0.004   0.008   0.001  -0.335  -0.008
 -0.008  -0.016  -0.002  -0.008  -0.323
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.050  -0.169   0.328
 -0.410   0.058   0.007   0.024  -0.046
 -0.050   0.007   0.001   0.003  -0.006
 -0.169   0.024   0.003   0.010  -0.019
  0.328  -0.046  -0.006  -0.019   0.037


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1508: real time      0.1508
    FORLOC:  cpu time      0.0127: real time      0.0127
    FORNL :  cpu time      0.0149: real time      0.0149
    STRESS:  cpu time      0.0905: real time      0.0906
    FORHAR:  cpu time      0.0128: real time      0.0128
    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      12.19860    -2.38122     1.22802    -2.27858     1.17355    -7.65217
  Hartree    10.14588     8.43603     8.85930    -0.26242     0.13516    -0.88127
  E(xc)      -5.80774    -5.97446    -5.93319    -0.02618     0.01348    -0.08793
  Local     -26.08150   -15.77170   -18.32396     1.60192    -0.82506     5.37973
  n-local    -6.09215    -5.37400    -5.55186     0.11280    -0.05808     0.37878
  augment     0.22261     0.27659     0.26321     0.00847    -0.00435     0.02844
  Kinetic    15.36980    20.75180    19.41945     0.84516    -0.43527     2.83836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03476    -0.02723    -0.02928     0.00117    -0.00056     0.00394
  in kB      -0.05569    -0.04363    -0.04691     0.00187    -0.00090     0.00631
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.047      -0.043      -0.010       0.001      -0.004       0.025

 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 -.930E+01   -.225E+02 0.345E+01 0.116E+02   0.446E+01 -.683E+00 -.229E+01   0.369E-05 -.847E-06 -.145E-05
   -.181E+02 0.277E+01 0.930E+01   0.225E+02 -.345E+01 -.116E+02   -.446E+01 0.683E+00 0.229E+01   -.369E-05 0.847E-06 0.145E-05
 -----------------------------------------------------------------------------------------------
   0.355E-14 0.162E-12 0.586E-13   0.000E+00 0.000E+00 0.000E+00   -.336E-11 0.219E-11 0.331E-11   -.108E-13 -.120E-12 -.124E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.66967      5.05066      5.17013         0.002783     -0.000394     -0.001201
      5.33033      4.94934      4.82987        -0.002783      0.000394      0.001201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244869 eV

  energy  without entropy=       -6.77244869  energy(sigma->0) =       -6.77244869
 d Force = 0.2332100E-05[ 0.213E-05, 0.253E-05]  d Energy = 0.2107663E-05 0.224E-06
 d Force = 0.5060816E-05[ 0.237E-02,-0.236E-02]  d Ewald  = 0.5061488E-05-0.673E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1404: real time      0.1404


--------------------------------------------------------------------------------------------------------


           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  =        -6.772449  see above
  kinetic energy EKIN   =         0.016391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  190.21 K)
  nose potential ES     =        -0.065547
  nose kinetic   EPS    =         0.050594
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771011 eV

  maximum distance moved by ions :      0.67E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.423 BETA=-1.456
    WAVPRE:  cpu time      0.0900: real time      0.0900
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0102: real time      0.0103
     LOOP+:  cpu time      2.2342: real time      2.2362


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0688
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0324: real time      0.0324
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3566: real time      0.3567

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2238853E-05  (-0.8027974E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.19591E-04    rms(broyden)= 0.19568E-04
  rms(prec ) = 0.50418E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539458
  -Hartree energ DENC   =       -27.44124813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255448
  PAW double counting   =        23.34225305      -23.39364285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144309
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244554 eV

  energy without entropy =       -6.77244554  energy(sigma->0) =       -6.77244554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0521
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0285: real time      0.0285
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1146: real time      0.1146
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1363143E-05  (-0.2402312E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.13085E-04    rms(broyden)= 0.13082E-04
  rms(prec ) = 0.40512E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  0.7807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539458
  -Hartree energ DENC   =       -27.44113712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253717
  PAW double counting   =        23.34206933      -23.39345861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153868
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244690 eV

  energy without entropy =       -6.77244690  energy(sigma->0) =       -6.77244690


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0384: real time      0.0384
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1151: real time      0.1152
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3516: real time      0.3517

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1200936E-05  (-0.7895906E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.97822E-05    rms(broyden)= 0.97820E-05
  rms(prec ) = 0.32896E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3632
  0.9653  3.7611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539458
  -Hartree energ DENC   =       -27.44118261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254326
  PAW double counting   =        23.34219058      -23.39358015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150019
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244810 eV

  energy without entropy =       -6.77244810  energy(sigma->0) =       -6.77244810


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0329: real time      0.0329
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1167
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3011920E-05  (-0.1268273E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.69963E-05    rms(broyden)= 0.69962E-05
  rms(prec ) = 0.12017E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1273
  4.2422  1.0698  1.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539458
  -Hartree energ DENC   =       -27.44131613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256150
  PAW double counting   =        23.34247800      -23.39386843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245112 eV

  energy without entropy =       -6.77245112  energy(sigma->0) =       -6.77245112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0514
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0283: real time      0.0283
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1284: real time      0.1285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2219414E-06  (-0.2004583E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539458
  -Hartree energ DENC   =       -27.44124698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255094
  PAW double counting   =        23.34230256      -23.39369245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245134 eV

  energy without entropy =       -6.77245134  energy(sigma->0) =       -6.77245134


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3788     alpha+bet : -0.0552

 val. band max:      -10.3057232068   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663643989   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1393588080
 Fermi energy:       -10.2277137014

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1664      0.00000
      3       0.3802      0.00000
      4       0.9546      0.00000
      5       0.9593      0.00000
      6       1.3480      0.00000
      7       1.3801      0.00000
      8       1.3908      0.00000
      9       1.9077      0.00000
     10       2.2796      0.00000
     11       2.2845      0.00000
     12       2.7082      0.00000
     13       2.7188      0.00000
     14       2.7502      0.00000
     15       2.8404      0.00000
     16       2.8790      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.002   0.008  -0.016
  0.001   0.002  -0.338   0.001  -0.002
  0.004   0.008   0.001  -0.334  -0.008
 -0.008  -0.016  -0.002  -0.008  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.050  -0.175   0.325
 -0.410   0.058   0.007   0.025  -0.046
 -0.050   0.007   0.001   0.003  -0.006
 -0.175   0.025   0.003   0.011  -0.020
  0.325  -0.046  -0.006  -0.020   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1449: real time      0.1450
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0147: real time      0.0147
    STRESS:  cpu time      0.0891: real time      0.0892
    FORHAR:  cpu time      0.0126: real time      0.0127
    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      11.92398    -2.38761     1.50903    -2.23690     1.20338    -7.84584
  Hartree    10.11367     8.43528     8.89226    -0.25762     0.13860    -0.90357
  E(xc)      -5.81088    -5.97454    -5.92998    -0.02570     0.01383    -0.09016
  Local     -25.88730   -15.76718   -18.52266     1.57262    -0.84603     5.51587
  n-local    -6.07862    -5.37368    -5.56570     0.11073    -0.05955     0.38836
  augment     0.22364     0.27660     0.26220     0.00831    -0.00447     0.02915
  Kinetic    15.47117    20.75415    19.31571     0.82970    -0.44633     2.91018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03461    -0.02724    -0.02941     0.00114    -0.00058     0.00400
  in kB      -0.05544    -0.04365    -0.04712     0.00182    -0.00094     0.00641
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.043      -0.043      -0.000      -0.000      -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
 -----------------------------------------------------------------------------------------------
   0.179E+02 -.274E+01 -.962E+01   -.223E+02 0.342E+01 0.120E+02   0.441E+01 -.677E+00 -.237E+01   0.737E-05 -.824E-06 -.513E-05
   -.179E+02 0.274E+01 0.962E+01   0.223E+02 -.342E+01 -.120E+02   -.441E+01 0.677E+00 0.237E+01   -.737E-05 0.824E-06 0.513E-05
 -----------------------------------------------------------------------------------------------
   0.174E-12 -.946E-13 0.265E-12   0.000E+00 0.000E+00 0.000E+00   -.674E-11 0.444E-11 -.362E-11   -.405E-13 0.280E-13 -.164E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67272      5.05019      5.17606         0.002719     -0.000415     -0.001256
      5.32728      4.94981      4.82394        -0.002719      0.000415      0.001256
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245134 eV

  energy  without entropy=       -6.77245134  energy(sigma->0) =       -6.77245134
 d Force = 0.2592956E-05[ 0.208E-05, 0.311E-05]  d Energy = 0.2645643E-05-0.527E-07
 d Force = 0.5536739E-05[ 0.305E-02,-0.304E-02]  d Ewald  = 0.5537687E-05-0.949E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772451  see above
  kinetic energy EKIN   =         0.021188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.88 K)
  nose potential ES     =        -0.072167
  nose kinetic   EPS    =         0.052467
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770963 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.432 BETA=-1.469
    WAVPRE:  cpu time      0.0878: real time      0.0878
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      2.2154: real time      2.2176


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0325: real time      0.0325
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1098: real time      0.1098
    MIXING:  cpu time      0.0964: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3560: real time      0.3562

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2149064E-06  (-0.7938182E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.24275E-04    rms(broyden)= 0.24215E-04
  rms(prec ) = 0.39063E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538841
  -Hartree energ DENC   =       -27.44105822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252474
  PAW double counting   =        23.34146685      -23.39285525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160429
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245133 eV

  energy without entropy =       -6.77245133  energy(sigma->0) =       -6.77245133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0280: real time      0.0280
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1280: real time      0.1281

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6744491E-06  (-0.2341590E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538841
  -Hartree energ DENC   =       -27.44121329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254722
  PAW double counting   =        23.34182031      -23.39320976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245201 eV

  energy without entropy =       -6.77245201  energy(sigma->0) =       -6.77245201


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3870     alpha+bet : -0.0552

 val. band max:      -10.3057356673   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732441059   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1324915614
 Fermi energy:       -10.2277415421

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1732      0.00000
      3       0.3840      0.00000
      4       0.9455      0.00000
      5       0.9533      0.00000
      6       1.3248      0.00000
      7       1.3797      0.00000
      8       1.3868      0.00000
      9       1.9114      0.00000
     10       2.2632      0.00000
     11       2.2719      0.00000
     12       2.7091      0.00000
     13       2.7191      0.00000
     14       2.7371      0.00000
     15       2.8179      0.00000
     16       2.8764      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
 -2.342  -4.036   0.001   0.004  -0.008
 -4.036  -6.870   0.002   0.009  -0.016
  0.001   0.002  -0.338   0.001  -0.002
  0.004   0.009   0.001  -0.334  -0.008
 -0.008  -0.016  -0.002  -0.008  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.049  -0.181   0.321
 -0.410   0.058   0.007   0.026  -0.045
 -0.049   0.007   0.001   0.003  -0.005
 -0.181   0.026   0.003   0.011  -0.020
  0.321  -0.045  -0.005  -0.020   0.036


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1441: real time      0.1442
    FORLOC:  cpu time      0.0128: real time      0.0128
    FORNL :  cpu time      0.0149: real time      0.0149
    STRESS:  cpu time      0.0902: real time      0.0902
    FORHAR:  cpu time      0.0125: real time      0.0125
    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      11.60328    -2.39508     1.83718    -2.18822     1.23547    -8.05411
  Hartree    10.07608     8.43441     8.93075    -0.25201     0.14229    -0.92755
  E(xc)      -5.81454    -5.97462    -5.92623    -0.02515     0.01420    -0.09255
  Local     -25.66055   -15.76191   -18.75471     1.53840    -0.86859     5.66229
  n-local    -6.06284    -5.37332    -5.58187     0.10832    -0.06114     0.39867
  augment     0.22485     0.27662     0.26101     0.00812    -0.00460     0.02993
  Kinetic    15.58957    20.75694    19.19462     0.81165    -0.45823     2.98742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03441    -0.02720    -0.02950     0.00112    -0.00060     0.00410
  in kB      -0.05512    -0.04358    -0.04726     0.00179    -0.00097     0.00656
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.038      -0.043       0.012      -0.001      -0.006       0.039

 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 -.999E+01   -.221E+02 0.338E+01 0.125E+02   0.437E+01 -.670E+00 -.246E+01   -.175E-05 0.136E-05 0.467E-05
   -.177E+02 0.271E+01 0.999E+01   0.221E+02 -.338E+01 -.125E+02   -.437E+01 0.670E+00 0.246E+01   0.175E-05 -.136E-05 -.467E-05
 -----------------------------------------------------------------------------------------------
   0.371E-11 0.244E-12 -.504E-12   0.000E+00 0.000E+00 0.000E+00   -.256E-11 0.156E-12 0.293E-11   -.218E-11 0.183E-12 0.174E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67632      5.04965      5.18274         0.002692     -0.000441     -0.001348
      5.32368      4.95035      4.81726        -0.002692      0.000441      0.001348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245201 eV

  energy  without entropy=       -6.77245201  energy(sigma->0) =       -6.77245201
 d Force = 0.2544591E-05[ 0.185E-05, 0.324E-05]  d Energy = 0.6674141E-06 0.188E-05
 d Force = 0.6165955E-05[ 0.395E-02,-0.394E-02]  d Ewald  = 0.6167338E-05-0.138E-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  =        -6.772452  see above
  kinetic energy EKIN   =         0.027466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.72 K)
  nose potential ES     =        -0.078862
  nose kinetic   EPS    =         0.052942
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770907 eV

  maximum distance moved by ions :      0.87E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.435 BETA=-1.476
    WAVPRE:  cpu time      0.0976: real time      0.0977
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0118: real time      0.0118
     LOOP+:  cpu time      1.1841: real time      1.1859


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0720
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1081: real time      0.1081
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3562: real time      0.3564

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8510258E-06  (-0.9279477E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418919 magnetization 

 Broyden mixing:
  rms(total) = 0.16181E-04    rms(broyden)= 0.15927E-04
  rms(prec ) = 0.45831E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538178
  -Hartree energ DENC   =       -27.44142381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258118
  PAW double counting   =        23.34219784      -23.39358881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245048 eV

  energy without entropy =       -6.77245048  energy(sigma->0) =       -6.77245048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0273: real time      0.0273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3345: real time      0.3346

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1236603E-05  (-0.7371536E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.17528E-04    rms(broyden)= 0.17514E-04
  rms(prec ) = 0.41969E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2361
  0.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538178
  -Hartree energ DENC   =       -27.44142862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258085
  PAW double counting   =        23.34214735      -23.39353823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61128127
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245172 eV

  energy without entropy =       -6.77245172  energy(sigma->0) =       -6.77245172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0521: real time      0.0522
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0319: real time      0.0319
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3427

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1066293E-05  (-0.3045031E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.11513E-04    rms(broyden)= 0.11512E-04
  rms(prec ) = 0.33512E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0507
  0.8897  3.2118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538178
  -Hartree energ DENC   =       -27.44133339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256598
  PAW double counting   =        23.34195507      -23.39334535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61136331
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245278 eV

  energy without entropy =       -6.77245278  energy(sigma->0) =       -6.77245278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0522: real time      0.0522
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0312: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      0.3374: real time      0.3381

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2954959E-05  (-0.4342098E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.15729E-04    rms(broyden)= 0.15728E-04
  rms(prec ) = 0.21243E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9678
  3.4374  1.2329  1.2329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538178
  -Hartree energ DENC   =       -27.44102206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251784
  PAW double counting   =        23.34140525      -23.39279361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163136
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245574 eV

  energy without entropy =       -6.77245574  energy(sigma->0) =       -6.77245574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0311: real time      0.0311
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1304: real time      0.1306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2965947E-06  (-0.4890914E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538178
  -Hartree energ DENC   =       -27.44123880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254984
  PAW double counting   =        23.34188473      -23.39327481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144521
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245603 eV

  energy without entropy =       -6.77245603  energy(sigma->0) =       -6.77245603


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.3057226025   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1629171916   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1428054109
 Fermi energy:       -10.2277176767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1629      0.00000
      3       0.3790      0.00000
      4       0.9558      0.00000
      5       0.9641      0.00000
      6       1.3599      0.00000
      7       1.3803      0.00000
      8       1.3923      0.00000
      9       1.9141      0.00000
     10       2.2828      0.00000
     11       2.2860      0.00000
     12       2.7061      0.00000
     13       2.7208      0.00000
     14       2.7573      0.00000
     15       2.8528      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
 -2.342  -4.036   0.001   0.005  -0.008
 -4.036  -6.870   0.002   0.009  -0.015
  0.001   0.002  -0.338   0.001  -0.002
  0.005   0.009   0.001  -0.334  -0.009
 -0.008  -0.015  -0.002  -0.009  -0.324
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.049  -0.189   0.317
 -0.410   0.058   0.007   0.027  -0.045
 -0.049   0.007   0.001   0.003  -0.005
 -0.189   0.027   0.003   0.012  -0.021
  0.317  -0.045  -0.005  -0.021   0.035


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0136: real time      0.0136
    STRESS:  cpu time      0.0855: real time      0.0855
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0992: 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      11.22819    -2.40381     2.22101    -2.13126     1.26954    -8.27512
  Hartree    10.03207     8.43338     8.97576    -0.24545     0.14622    -0.95301
  E(xc)      -5.81884    -5.97472    -5.92184    -0.02449     0.01459    -0.09509
  Local     -25.39528   -15.75572   -19.02612     1.49836    -0.89254     5.81767
  n-local    -6.04435    -5.37288    -5.60076     0.10550    -0.06283     0.40960
  augment     0.22627     0.27665     0.25959     0.00791    -0.00471     0.03075
  Kinetic    15.72802    20.76013    19.05289     0.79051    -0.47088     3.06942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03418    -0.02723    -0.02973     0.00107    -0.00062     0.00422
  in kB      -0.05477    -0.04363    -0.04763     0.00172    -0.00099     0.00676
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.    -0.031      -0.043       0.027      -0.002      -0.007       0.049

 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 -.104E+02   -.218E+02 0.334E+01 0.130E+02   0.431E+01 -.661E+00 -.257E+01   0.715E-05 -.944E-06 -.267E-05
   -.175E+02 0.268E+01 0.104E+02   0.218E+02 -.334E+01 -.130E+02   -.431E+01 0.661E+00 0.257E+01   -.715E-05 0.944E-06 0.267E-05
 -----------------------------------------------------------------------------------------------
   -.881E-12 0.360E-13 -.153E-11   0.000E+00 0.000E+00 0.000E+00   -.584E-11 0.111E-10 0.139E-10   0.918E-12 -.137E-13 0.180E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68059      5.04900      5.19026         0.002581     -0.000441     -0.001423
      5.31941      4.95100      4.80974        -0.002581      0.000441      0.001423
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245603 eV

  energy  without entropy=       -6.77245603  energy(sigma->0) =       -6.77245603
 d Force = 0.2205496E-05[ 0.116E-05, 0.325E-05]  d Energy = 0.4028975E-05-0.182E-05
 d Force = 0.6632960E-05[ 0.513E-02,-0.511E-02]  d Ewald  = 0.6634891E-05-0.193E-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  =        -6.772456  see above
  kinetic energy EKIN   =         0.035557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.62 K)
  nose potential ES     =        -0.085529
  nose kinetic   EPS    =         0.051575
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770853 eV

  maximum distance moved by ions :      0.99E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.430 BETA=-1.473
    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      0.0096
     LOOP+:  cpu time      2.1727: real time      2.1754


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0694
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1048
    MIXING:  cpu time      0.0974: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3466

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8090016E-05  (-0.1603932E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.34643E-04    rms(broyden)= 0.34473E-04
  rms(prec ) = 0.74256E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537467
  -Hartree energ DENC   =       -27.44134263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257540
  PAW double counting   =        23.34259518      -23.39398684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244765 eV

  energy without entropy =       -6.77244765  energy(sigma->0) =       -6.77244765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0352: real time      0.0352
       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      0.3359: real time      0.3360

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2323825E-05  (-0.2080255E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.16534E-04    rms(broyden)= 0.16514E-04
  rms(prec ) = 0.54922E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1314
  1.1314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537467
  -Hartree energ DENC   =       -27.44116671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254714
  PAW double counting   =        23.34219098      -23.39358120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150128
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244997 eV

  energy without entropy =       -6.77244997  energy(sigma->0) =       -6.77244997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0488: 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      0.1025: real time      0.1025
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3300: real time      0.3302

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2613867E-05  (-0.1151758E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.11975E-04    rms(broyden)= 0.11974E-04
  rms(prec ) = 0.42222E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4082
  1.0300  3.7864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537467
  -Hartree energ DENC   =       -27.44118793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254802
  PAW double counting   =        23.34217716      -23.39356707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148387
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245259 eV

  energy without entropy =       -6.77245259  energy(sigma->0) =       -6.77245259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    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      0.1051: real time      0.1052
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      0.3333: real time      0.3334

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4685814E-05  (-0.9115343E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.45675E-05    rms(broyden)= 0.45674E-05
  rms(prec ) = 0.11020E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6333
  5.1706  1.0091  1.7201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537467
  -Hartree energ DENC   =       -27.44124837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255216
  PAW double counting   =        23.34211528      -23.39350467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245727 eV

  energy without entropy =       -6.77245727  energy(sigma->0) =       -6.77245727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   5)  ---------------------------------------


    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      0.1300: real time      0.1301

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2836279E-06  (-0.2438547E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537467
  -Hartree energ DENC   =       -27.44123922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255018
  PAW double counting   =        23.34213702      -23.39352673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61143990
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245756 eV

  energy without entropy =       -6.77245756  energy(sigma->0) =       -6.77245756


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3754     alpha+bet : -0.0552

 val. band max:      -10.3057199508   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1638686700   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1418512808
 Fermi energy:       -10.2277465764

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1639      0.00000
      3       0.3802      0.00000
      4       0.9554      0.00000
      5       0.9595      0.00000
      6       1.3653      0.00000
      7       1.3758      0.00000
      8       1.3897      0.00000
      9       1.9228      0.00000
     10       2.2747      0.00000
     11       2.2851      0.00000
     12       2.7111      0.00000
     13       2.7217      0.00000
     14       2.7475      0.00000
     15       2.8586      0.00000
     16       2.8729      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
 -2.342  -4.036   0.001   0.005  -0.008
 -4.036  -6.870   0.002   0.010  -0.015
  0.001   0.002  -0.338   0.001  -0.002
  0.005   0.010   0.001  -0.333  -0.009
 -0.008  -0.015  -0.002  -0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.048  -0.197   0.312
 -0.410   0.058   0.007   0.028  -0.044
 -0.048   0.007   0.001   0.003  -0.005
 -0.197   0.028   0.003   0.013  -0.021
  0.312  -0.044  -0.005  -0.021   0.034


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0117: real time      0.0117
    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      0.0994: real time      0.0994
    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      10.78994    -2.41403     2.66946    -2.06469     1.30500    -8.50488
  Hartree     9.98068     8.43218     9.02835    -0.23779     0.15030    -0.97947
  E(xc)      -5.82385    -5.97484    -5.91671    -0.02373     0.01500    -0.09773
  Local     -25.08540   -15.74850   -19.34322     1.45155    -0.91747     5.97919
  n-local    -6.02276    -5.37238    -5.62284     0.10220    -0.06459     0.42097
  augment     0.22791     0.27669     0.25790     0.00767    -0.00484     0.03160
  Kinetic    15.88978    20.76390    18.88736     0.76582    -0.48403     3.15463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03394    -0.02723    -0.02997     0.00105    -0.00063     0.00431
  in kB      -0.05438    -0.04362    -0.04801     0.00168    -0.00101     0.00691
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.    -0.020      -0.043       0.046      -0.003      -0.010       0.063

 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 -.109E+02   -.214E+02 0.329E+01 0.135E+02   0.424E+01 -.651E+00 -.268E+01   0.196E-05 -.461E-06 -.326E-05
   -.172E+02 0.264E+01 0.109E+02   0.214E+02 -.329E+01 -.135E+02   -.424E+01 0.651E+00 0.268E+01   -.196E-05 0.461E-06 0.326E-05
 -----------------------------------------------------------------------------------------------
   -.945E-12 0.142E-12 -.150E-11   0.000E+00 0.000E+00 0.000E+00   -.139E-11 -.133E-10 0.288E-11   0.674E-12 -.503E-13 0.952E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68564      5.04823      5.19869         0.002499     -0.000428     -0.001508
      5.31436      4.95177      4.80131        -0.002499      0.000428      0.001508
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245756 eV

  energy  without entropy=       -6.77245756  energy(sigma->0) =       -6.77245756
 d Force = 0.1637902E-05[ 0.503E-06, 0.277E-05]  d Energy = 0.1520523E-05 0.117E-06
 d Force = 0.7114733E-05[ 0.663E-02,-0.661E-02]  d Ewald  = 0.7107623E-05 0.711E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1386: 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  =        -6.772458  see above
  kinetic energy EKIN   =         0.045733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  530.70 K)
  nose potential ES     =        -0.092033
  nose kinetic   EPS    =         0.047949
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770809 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.414 BETA=-1.459
    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      2.1423: real time      2.1444


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3063110E-05  (-0.1884451E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.30724E-04    rms(broyden)= 0.30213E-04
  rms(prec ) = 0.48002E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536734
  -Hartree energ DENC   =       -27.44095904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251067
  PAW double counting   =        23.34225313      -23.39364085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61167188
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245421 eV

  energy without entropy =       -6.77245421  energy(sigma->0) =       -6.77245421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0487: 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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3283: real time      0.3284

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1087932E-05  (-0.1186194E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.15061E-04    rms(broyden)= 0.15010E-04
  rms(prec ) = 0.30830E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6319
  1.6319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536734
  -Hartree energ DENC   =       -27.44112210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253438
  PAW double counting   =        23.34262538      -23.39401432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245530 eV

  energy without entropy =       -6.77245530  energy(sigma->0) =       -6.77245530


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0486: real time      0.0486
     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      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3308: real time      0.3309

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1521536E-05  (-0.9408652E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.64248E-05    rms(broyden)= 0.64185E-05
  rms(prec ) = 0.18711E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9536
  1.1934  2.7138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536734
  -Hartree energ DENC   =       -27.44121672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254778
  PAW double counting   =        23.34286141      -23.39425112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145193
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245682 eV

  energy without entropy =       -6.77245682  energy(sigma->0) =       -6.77245682


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3304: real time      0.3305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1650812E-05  (-0.1924239E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.50417E-05    rms(broyden)= 0.50411E-05
  rms(prec ) = 0.75145E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5479
  1.0501  2.2847  4.3090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536734
  -Hartree energ DENC   =       -27.44126836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255498
  PAW double counting   =        23.34299968      -23.39438979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245847 eV

  energy without entropy =       -6.77245847  energy(sigma->0) =       -6.77245847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    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      0.1300: real time      0.1300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3110449E-06  (-0.3852030E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536734
  -Hartree energ DENC   =       -27.44120809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254602
  PAW double counting   =        23.34285598      -23.39424559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61146086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245878 eV

  energy without entropy =       -6.77245878  energy(sigma->0) =       -6.77245878


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3743     alpha+bet : -0.0552

 val. band max:      -10.3057304306   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1627348855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1429955451
 Fermi energy:       -10.2277392067

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1627      0.00000
      3       0.3796      0.00000
      4       0.9557      0.00000
      5       0.9602      0.00000
      6       1.3650      0.00000
      7       1.3793      0.00000
      8       1.3901      0.00000
      9       1.9292      0.00000
     10       2.2705      0.00000
     11       2.2875      0.00000
     12       2.7109      0.00000
     13       2.7215      0.00000
     14       2.7494      0.00000
     15       2.8613      0.00000
     16       2.8759      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
 -2.342  -4.036   0.001   0.005  -0.007
 -4.036  -6.870   0.002   0.010  -0.015
  0.001   0.002  -0.338   0.001  -0.002
  0.005   0.010   0.001  -0.333  -0.009
 -0.007  -0.015  -0.002  -0.009  -0.325
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.047  -0.206   0.306
 -0.410   0.058   0.007   0.029  -0.043
 -0.047   0.007   0.001   0.003  -0.005
 -0.206   0.029   0.003   0.015  -0.022
  0.306  -0.043  -0.005  -0.022   0.032


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0116: 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      0.0119: real time      0.0119
    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      10.28032    -2.42592     3.19096    -1.98725     1.34079    -8.73653
  Hartree     9.92092     8.43079     9.08951    -0.22887     0.15442    -1.00615
  E(xc)      -5.82967    -5.97497    -5.91074    -0.02284     0.01541    -0.10039
  Local     -24.72503   -15.74009   -19.71199     1.39711    -0.94263     6.14205
  n-local    -5.99766    -5.37179    -5.64852     0.09837    -0.06636     0.43243
  augment     0.22980     0.27674     0.25594     0.00738    -0.00498     0.03246
  Kinetic    16.07791    20.76829    18.69485     0.73709    -0.49730     3.24056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03366    -0.02720    -0.03025     0.00101    -0.00066     0.00443
  in kB      -0.05394    -0.04358    -0.04846     0.00161    -0.00106     0.00709
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.01 kB
  Total+kin.    -0.006      -0.042       0.068      -0.006      -0.012       0.082

 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 -.114E+02   -.210E+02 0.323E+01 0.142E+02   0.416E+01 -.638E+00 -.281E+01   -.141E-05 0.205E-06 0.404E-06
   -.169E+02 0.259E+01 0.114E+02   0.210E+02 -.323E+01 -.142E+02   -.416E+01 0.638E+00 0.281E+01   0.141E-05 -.205E-06 -.404E-06
 -----------------------------------------------------------------------------------------------
   -.448E-12 -.419E-12 -.638E-12   0.000E+00 0.000E+00 0.000E+00   -.445E-11 -.346E-11 -.143E-10   -.592E-12 0.493E-12 0.705E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69162      5.04732      5.20806         0.002385     -0.000402     -0.001596
      5.30838      4.95268      4.79194        -0.002385      0.000402      0.001596
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245878 eV

  energy  without entropy=       -6.77245878  energy(sigma->0) =       -6.77245878
 d Force = 0.8789202E-06[-0.653E-06, 0.241E-05]  d Energy = 0.1224587E-05-0.346E-06
 d Force = 0.7327552E-05[ 0.848E-02,-0.847E-02]  d Ewald  = 0.7331174E-05-0.362E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772459  see above
  kinetic energy EKIN   =         0.058059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  673.75 K)
  nose potential ES     =        -0.098208
  nose kinetic   EPS    =         0.041807
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770800 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.386 BETA=-1.431
    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      2.1348: real time      2.1368


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0301: real time      0.0302
       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      0.3493: real time      0.3493

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7106524E-06  (-0.2558697E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.16353E-04    rms(broyden)= 0.14355E-04
  rms(prec ) = 0.21946E-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  =        11.04536023
  -Hartree energ DENC   =       -27.44128899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256043
  PAW double counting   =        23.34420054      -23.39559015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245776 eV

  energy without entropy =       -6.77245776  energy(sigma->0) =       -6.77245776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0486: real time      0.0488
     EDDAV:  cpu time      0.0262: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1258: real time      0.1261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2097156E-06  (-0.1336935E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536023
  -Hartree energ DENC   =       -27.44126358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255597
  PAW double counting   =        23.34416000      -23.39554961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140741
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245797 eV

  energy without entropy =       -6.77245797  energy(sigma->0) =       -6.77245797


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.3057037058   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655189831   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1401847227
 Fermi energy:       -10.2277377219

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1655      0.00000
      3       0.3765      0.00000
      4       0.9541      0.00000
      5       0.9696      0.00000
      6       1.3635      0.00000
      7       1.3718      0.00000
      8       1.3883      0.00000
      9       1.9004      0.00000
     10       2.2785      0.00000
     11       2.2874      0.00000
     12       2.6966      0.00000
     13       2.7186      0.00000
     14       2.7640      0.00000
     15       2.8558      0.00000
     16       2.8716      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
 -2.342  -4.036   0.001   0.005  -0.007
 -4.036  -6.870   0.002   0.011  -0.015
  0.001   0.002  -0.338   0.001  -0.002
  0.005   0.011   0.001  -0.332  -0.009
 -0.007  -0.015  -0.002  -0.009  -0.326
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.046  -0.217   0.299
 -0.410   0.058   0.006   0.031  -0.042
 -0.046   0.006   0.001   0.003  -0.005
 -0.217   0.031   0.003   0.016  -0.022
  0.299  -0.042  -0.005  -0.022   0.031


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       9.69318    -2.43962     3.79180    -1.89799     1.37533    -8.95969
  Hartree     9.85205     8.42918     9.15997    -0.21859     0.15840    -1.03185
  E(xc)      -5.83639    -5.97513    -5.90389    -0.02181     0.01580    -0.10295
  Local     -24.30983   -15.73040   -20.13684     1.33436    -0.96692     6.29893
  n-local    -5.96873    -5.37111    -5.67810     0.09395    -0.06807     0.44347
  augment     0.23197     0.27679     0.25371     0.00704    -0.00511     0.03329
  Kinetic    16.29463    20.77333    18.47304     0.70398    -0.51012     3.32333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03337    -0.02722    -0.03057     0.00094    -0.00069     0.00453
  in kB      -0.05347    -0.04361    -0.04898     0.00151    -0.00110     0.00726
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.07 kB
  total pressure  =      0.02 kB
  Total+kin.     0.012      -0.042       0.092      -0.008      -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
 -----------------------------------------------------------------------------------------------
   0.165E+02 -.253E+01 -.119E+02   -.205E+02 0.315E+01 0.149E+02   0.406E+01 -.624E+00 -.295E+01   0.136E-04 -.176E-05 -.474E-06
   -.165E+02 0.253E+01 0.119E+02   0.205E+02 -.315E+01 -.149E+02   -.406E+01 0.624E+00 0.295E+01   -.136E-04 0.176E-05 0.474E-06
 -----------------------------------------------------------------------------------------------
   -.155E-10 0.354E-11 -.319E-11   0.000E+00 0.000E+00 0.000E+00   -.519E-11 0.147E-10 -.612E-11   0.161E-10 0.152E-11 0.632E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69866      5.04625      5.21836         0.002246     -0.000356     -0.001599
      5.30134      4.95375      4.78164        -0.002246      0.000356      0.001599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245797 eV

  energy  without entropy=       -6.77245797  energy(sigma->0) =       -6.77245797
 d Force = 0.4980354E-06[-0.561E-06, 0.156E-05]  d Energy =-0.8119816E-06 0.131E-05
 d Force = 0.7104712E-05[ 0.107E-01,-0.107E-01]  d Ewald  = 0.7109205E-05-0.449E-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  =        -6.772458  see above
  kinetic energy EKIN   =         0.072184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  837.66 K)
  nose potential ES     =        -0.103849
  nose kinetic   EPS    =         0.033272
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770851 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.343 BETA=-1.387
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0008: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1381: real time      1.1399


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0682
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0302: real time      0.0302
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3491: real time      0.3492

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1111397E-06  (-0.3140317E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.19619E-04    rms(broyden)= 0.15485E-04
  rms(prec ) = 0.25681E-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  =        11.04535373
  -Hartree energ DENC   =       -27.44110989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253202
  PAW double counting   =        23.34556176      -23.39695157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153035
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245787 eV

  energy without entropy =       -6.77245787  energy(sigma->0) =       -6.77245787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1297

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3761430E-06  (-0.1164831E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535373
  -Hartree energ DENC   =       -27.44104561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252290
  PAW double counting   =        23.34548046      -23.39686965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245825 eV

  energy without entropy =       -6.77245825  energy(sigma->0) =       -6.77245825


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3813     alpha+bet : -0.0552

 val. band max:      -10.3057932527   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688496594   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1369435933
 Fermi energy:       -10.2278363584

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1688      0.00000
      3       0.3770      0.00000
      4       0.9534      0.00000
      5       0.9674      0.00000
      6       1.3544      0.00000
      7       1.3682      0.00000
      8       1.3878      0.00000
      9       1.8956      0.00000
     10       2.2746      0.00000
     11       2.2825      0.00000
     12       2.6977      0.00000
     13       2.7172      0.00000
     14       2.7607      0.00000
     15       2.8437      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
 -2.342  -4.036   0.001   0.005  -0.007
 -4.036  -6.870   0.002   0.011  -0.014
  0.001   0.002  -0.338   0.001  -0.002
  0.005   0.011   0.001  -0.331  -0.010
 -0.007  -0.014  -0.002  -0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.045  -0.228   0.291
 -0.410   0.058   0.006   0.032  -0.041
 -0.045   0.006   0.001   0.004  -0.004
 -0.228   0.032   0.004   0.018  -0.023
  0.291  -0.041  -0.004  -0.023   0.029


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    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      0.0973
    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       9.02669    -2.45519     4.47385    -1.79663     1.40648    -9.16036
  Hartree     9.77391     8.42737     9.23998    -0.20692     0.16199    -1.05496
  E(xc)      -5.84398    -5.97528    -5.89605    -0.02065     0.01616    -0.10526
  Local     -23.83857   -15.71940   -20.61917     1.26311    -0.98882     6.44002
  n-local    -5.93592    -5.37035    -5.71170     0.08893    -0.06962     0.45340
  augment     0.23440     0.27685     0.25122     0.00666    -0.00522     0.03403
  Kinetic    16.54072    20.77915    18.22132     0.66639    -0.52167     3.39777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03301    -0.02711    -0.03080     0.00090    -0.00070     0.00463
  in kB      -0.05289    -0.04344    -0.04934     0.00144    -0.00112     0.00742
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.04 kB
  Total+kin.     0.036      -0.041       0.115      -0.012      -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
 -----------------------------------------------------------------------------------------------
   0.160E+02 -.246E+01 -.125E+02   -.200E+02 0.307E+01 0.156E+02   0.395E+01 -.607E+00 -.310E+01   -.261E-04 0.461E-05 0.296E-04
   -.160E+02 0.246E+01 0.125E+02   0.200E+02 -.307E+01 -.156E+02   -.395E+01 0.607E+00 0.310E+01   0.261E-04 -.461E-05 -.296E-04
 -----------------------------------------------------------------------------------------------
   0.274E-10 -.463E-11 -.514E-11   0.000E+00 0.000E+00 0.000E+00   0.184E-11 0.215E-11 0.228E-11   -.271E-10 -.150E-11 -.730E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70685      5.04501      5.22949         0.002211     -0.000332     -0.001622
      5.29315      4.95499      4.77051        -0.002211      0.000332      0.001622
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245825 eV

  energy  without entropy=       -6.77245825  energy(sigma->0) =       -6.77245825
 d Force = 0.1519378E-05[ 0.945E-06, 0.209E-05]  d Energy = 0.2775671E-06 0.124E-05
 d Force = 0.6493487E-05[ 0.131E-01,-0.131E-01]  d Ewald  = 0.6498706E-05-0.522E-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  =        -6.772458  see above
  kinetic energy EKIN   =         0.087110
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1010.86 K)
  nose potential ES     =        -0.108725
  nose kinetic   EPS    =         0.023092
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770981 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.285 BETA=-1.327
    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      1.1425: real time      1.1440


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0303: real time      0.0303
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1048
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3490: real time      0.3491

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1884913E-05  (-0.3969228E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.59603E-04    rms(broyden)= 0.57766E-04
  rms(prec ) = 0.68880E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534856
  -Hartree energ DENC   =       -27.44094348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250896
  PAW double counting   =        23.34747973      -23.39886872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61167123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245975 eV

  energy without entropy =       -6.77245975  energy(sigma->0) =       -6.77245975


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0488: 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      0.1257: real time      0.1258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5551417E-06  (-0.6422482E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534856
  -Hartree energ DENC   =       -27.44111459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253439
  PAW double counting   =        23.34773489      -23.39912458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152542
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246031 eV

  energy without entropy =       -6.77246031  energy(sigma->0) =       -6.77246031


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.3057627089   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716198302   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1341428787
 Fermi energy:       -10.2278238860

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1716      0.00000
      3       0.3771      0.00000
      4       0.9524      0.00000
      5       0.9661      0.00000
      6       1.3494      0.00000
      7       1.3650      0.00000
      8       1.3857      0.00000
      9       1.8932      0.00000
     10       2.2703      0.00000
     11       2.2782      0.00000
     12       2.6974      0.00000
     13       2.7159      0.00000
     14       2.7584      0.00000
     15       2.8373      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
 -2.342  -4.036   0.001   0.006  -0.007
 -4.036  -6.870   0.002   0.012  -0.014
  0.001   0.002  -0.339   0.001  -0.002
  0.006   0.012   0.001  -0.331  -0.010
 -0.007  -0.014  -0.002  -0.010  -0.327
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.043  -0.239   0.282
 -0.410   0.058   0.006   0.034  -0.040
 -0.043   0.006   0.001   0.004  -0.004
 -0.239   0.034   0.004   0.020  -0.023
  0.282  -0.040  -0.004  -0.023   0.027


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0840: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    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       8.28590    -2.47250     5.23195    -1.68394     1.43169    -9.32188
  Hartree     9.68704     8.42534     9.32887    -0.19394     0.16489    -1.07356
  E(xc)      -5.85246    -5.97549    -5.88741    -0.01935     0.01645    -0.10712
  Local     -23.31475   -15.70715   -21.15522     1.18388    -1.00654     6.55357
  n-local    -5.89943    -5.36950    -5.74903     0.08336    -0.07087     0.46140
  augment     0.23710     0.27690     0.24847     0.00625    -0.00531     0.03463
  Kinetic    16.81414    20.78553    17.94151     0.62460    -0.53102     3.45767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03271    -0.02712    -0.03110     0.00085    -0.00071     0.00471
  in kB      -0.05241    -0.04346    -0.04983     0.00137    -0.00114     0.00755
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.05 kB
  Total+kin.     0.065      -0.041       0.134      -0.016      -0.023       0.154

 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 -.132E+02   -.193E+02 0.297E+01 0.164E+02   0.383E+01 -.588E+00 -.325E+01   -.919E-05 0.225E-05 0.235E-04
   -.155E+02 0.238E+01 0.132E+02   0.193E+02 -.297E+01 -.164E+02   -.383E+01 0.588E+00 0.325E+01   0.919E-05 -.225E-05 -.235E-04
 -----------------------------------------------------------------------------------------------
   0.109E-10 0.733E-11 0.981E-11   0.000E+00 0.000E+00 0.000E+00   0.359E-11 0.949E-11 0.267E-12   -.218E-10 -.960E-11 -.197E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71624      5.04358      5.24125         0.002244     -0.000353     -0.001691
      5.28376      4.95642      4.75875        -0.002244      0.000353      0.001691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246031 eV

  energy  without entropy=       -6.77246031  energy(sigma->0) =       -6.77246031
 d Force = 0.3788571E-05[ 0.332E-05, 0.426E-05]  d Energy = 0.2063912E-05 0.172E-05
 d Force = 0.5171768E-05[ 0.156E-01,-0.156E-01]  d Ewald  = 0.5176996E-05-0.523E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772460  see above
  kinetic energy EKIN   =         0.101085
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1173.03 K)
  nose potential ES     =        -0.112589
  nose kinetic   EPS    =         0.012788
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771177 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.212 BETA=-1.251
    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      1.1372: real time      1.1386


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0674
    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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4529294E-05  (-0.4495295E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.49136E-04    rms(broyden)= 0.45371E-04
  rms(prec ) = 0.54552E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534544
  -Hartree energ DENC   =       -27.44155076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259970
  PAW double counting   =        23.35022244      -23.40161351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61115402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246428 eV

  energy without entropy =       -6.77246428  energy(sigma->0) =       -6.77246428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1258: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1509939E-06  (-0.2928090E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534544
  -Hartree energ DENC   =       -27.44136481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257162
  PAW double counting   =        23.34989938      -23.40128943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61131305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246443 eV

  energy without entropy =       -6.77246443  energy(sigma->0) =       -6.77246443


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3811     alpha+bet : -0.0552

 val. band max:      -10.3056565262   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684438385   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1372126876
 Fermi energy:       -10.2276849338

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1684      0.00000
      3       0.3798      0.00000
      4       0.9536      0.00000
      5       0.9586      0.00000
      6       1.3489      0.00000
      7       1.3750      0.00000
      8       1.3867      0.00000
      9       1.9145      0.00000
     10       2.2676      0.00000
     11       2.2784      0.00000
     12       2.7089      0.00000
     13       2.7192      0.00000
     14       2.7465      0.00000
     15       2.8379      0.00000
     16       2.8726      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
 -2.342  -4.036   0.001   0.006  -0.007
 -4.036  -6.870   0.002   0.012  -0.013
  0.001   0.002  -0.339   0.002  -0.002
  0.006   0.012   0.002  -0.330  -0.010
 -0.007  -0.013  -0.002  -0.010  -0.328
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.042  -0.251   0.271
 -0.410   0.058   0.006   0.036  -0.038
 -0.042   0.006   0.001   0.004  -0.004
 -0.251   0.036   0.004   0.022  -0.024
  0.271  -0.038  -0.004  -0.024   0.025


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: 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      0.0836: real time      0.0836
    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       7.48480    -2.49124     6.05179    -1.56202     1.44835    -9.42731
  Hartree     9.59305     8.42311     9.42498    -0.17990     0.16681    -1.08570
  E(xc)      -5.86166    -5.97574    -5.87807    -0.01795     0.01664    -0.10833
  Local     -22.74822   -15.69388   -21.73489     1.09817    -1.01825     6.62765
  n-local    -5.85995    -5.36855    -5.78938     0.07732    -0.07169     0.46661
  augment     0.24005     0.27696     0.24543     0.00580    -0.00539     0.03503
  Kinetic    17.10975    20.79233    17.63878     0.57937    -0.53720     3.49674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03243    -0.02727    -0.03161     0.00079    -0.00073     0.00469
  in kB      -0.05197    -0.04370    -0.05065     0.00126    -0.00117     0.00752
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.07 kB
  Total+kin.     0.095      -0.040       0.144      -0.021      -0.027       0.177

 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 -.229E+01 -.139E+02   -.186E+02 0.286E+01 0.173E+02   0.369E+01 -.566E+00 -.342E+01   0.363E-04 -.517E-05 -.238E-04
   -.149E+02 0.229E+01 0.139E+02   0.186E+02 -.286E+01 -.173E+02   -.369E+01 0.566E+00 0.342E+01   -.363E-04 0.517E-05 0.238E-04
 -----------------------------------------------------------------------------------------------
   -.280E-10 -.519E-11 -.122E-10   0.000E+00 0.000E+00 0.000E+00   -.101E-10 -.986E-11 -.943E-11   0.198E-10 0.788E-11 0.863E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72675      5.04198      5.25337         0.002131     -0.000350     -0.001870
      5.27325      4.95802      4.74663        -0.002131      0.000350      0.001870
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246443 eV

  energy  without entropy=       -6.77246443  energy(sigma->0) =       -6.77246443
 d Force = 0.3967224E-05[ 0.600E-06, 0.733E-05]  d Energy = 0.4125146E-05-0.158E-06
 d Force = 0.3103273E-05[ 0.177E-01,-0.177E-01]  d Ewald  = 0.3117231E-05-0.140E-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  =        -6.772464  see above
  kinetic energy EKIN   =         0.111820
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1297.61 K)
  nose potential ES     =        -0.115214
  nose kinetic   EPS    =         0.004479
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771379 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.129 BETA=-1.164
    WAVPRE:  cpu time      0.0833: real time      0.0835
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1361: real time      1.1379


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0696
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3544: real time      0.3545

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7989107E-06  (-0.4871627E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Broyden mixing:
  rms(total) = 0.47023E-04    rms(broyden)= 0.41920E-04
  rms(prec ) = 0.51826E-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  =        11.04534483
  -Hartree energ DENC   =       -27.44112118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253559
  PAW double counting   =        23.35034864      -23.40173665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152114
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246348 eV

  energy without entropy =       -6.77246348  energy(sigma->0) =       -6.77246348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0480: real time      0.0481
     EDDAV:  cpu time      0.0267: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3876576E-06  (-0.7544962E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534483
  -Hartree energ DENC   =       -27.44120577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254757
  PAW double counting   =        23.35056655      -23.40195550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61144798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246387 eV

  energy without entropy =       -6.77246387  energy(sigma->0) =       -6.77246387


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3814     alpha+bet : -0.0552

 val. band max:      -10.3057239905   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687288774   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1369951130
 Fermi energy:       -10.2277798202

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1687      0.00000
      3       0.3821      0.00000
      4       0.9505      0.00000
      5       0.9549      0.00000
      6       1.3579      0.00000
      7       1.3669      0.00000
      8       1.3868      0.00000
      9       1.9313      0.00000
     10       2.2494      0.00000
     11       2.2768      0.00000
     12       2.7109      0.00000
     13       2.7257      0.00000
     14       2.7348      0.00000
     15       2.8524      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
 -2.342  -4.036   0.001   0.006  -0.006
 -4.036  -6.870   0.002   0.013  -0.013
  0.001   0.002  -0.339   0.002  -0.001
  0.006   0.013   0.002  -0.329  -0.010
 -0.006  -0.013  -0.001  -0.010  -0.329
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.040  -0.263   0.260
 -0.410   0.058   0.006   0.037  -0.037
 -0.040   0.006   0.001   0.004  -0.004
 -0.263   0.037   0.004   0.024  -0.024
  0.260  -0.037  -0.004  -0.024   0.023


------------------------ 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      0.0843: 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       6.64655    -2.51086     6.90966    -1.43440     1.45438    -9.46309
  Hartree     9.49478     8.42083     9.52561    -0.16520     0.16750    -1.08982
  E(xc)      -5.87122    -5.97594    -5.86823    -0.01648     0.01671    -0.10874
  Local     -22.15552   -15.68002   -22.34154     1.00845    -1.02249     6.65283
  n-local    -5.81869    -5.36760    -5.83164     0.07100    -0.07199     0.46838
  augment     0.24320     0.27703     0.24220     0.00534    -0.00541     0.03516
  Kinetic    17.41923    20.79966    17.32221     0.53204    -0.53944     3.51004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03192    -0.02714    -0.03199     0.00074    -0.00074     0.00475
  in kB      -0.05115    -0.04349    -0.05125     0.00118    -0.00118     0.00761
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.08 kB
  Total+kin.     0.123      -0.039       0.143      -0.025      -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
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.220E+01 -.145E+02   -.178E+02 0.274E+01 0.181E+02   0.353E+01 -.543E+00 -.358E+01   -.939E-05 0.987E-06 0.359E-05
   -.143E+02 0.220E+01 0.145E+02   0.178E+02 -.274E+01 -.181E+02   -.353E+01 0.543E+00 0.358E+01   0.939E-05 -.987E-06 -.359E-05
 -----------------------------------------------------------------------------------------------
   0.138E-10 -.125E-10 0.984E-11   0.000E+00 0.000E+00 0.000E+00   0.170E-11 -.290E-11 0.135E-11   -.164E-10 0.974E-11 0.405E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.73820      5.04024      5.26545         0.002117     -0.000347     -0.002097
      5.26180      4.95976      4.73455        -0.002117      0.000347      0.002097
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246387 eV

  energy  without entropy=       -6.77246387  energy(sigma->0) =       -6.77246387
 d Force = 0.1900439E-05[-0.101E-05, 0.481E-05]  d Energy =-0.5622470E-06 0.246E-05
 d Force = 0.6096943E-06[ 0.191E-01,-0.191E-01]  d Ewald  = 0.6117179E-06-0.202E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772464  see above
  kinetic energy EKIN   =         0.117138
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1359.32 K)
  nose potential ES     =        -0.116423
  nose kinetic   EPS    =         0.000256
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771494 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.040 BETA=-1.073
    WAVPRE:  cpu time      0.0880: real time      0.0880
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1529: real time      1.1545


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0691
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0306: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      0.3508: real time      0.3509

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3207276E-05  (-0.5402719E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418922 magnetization 

 Broyden mixing:
  rms(total) = 0.52098E-04    rms(broyden)= 0.46609E-04
  rms(prec ) = 0.66908E-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  =        11.04534701
  -Hartree energ DENC   =       -27.44123234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255204
  PAW double counting   =        23.34996857      -23.40135904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246028 eV

  energy without entropy =       -6.77246028  energy(sigma->0) =       -6.77246028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6578401E-06  (-0.1766037E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418922 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04534701
  -Hartree energ DENC   =       -27.44131414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256413
  PAW double counting   =        23.35002532      -23.40141599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61135368
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246094 eV

  energy without entropy =       -6.77246094  energy(sigma->0) =       -6.77246094


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3883     alpha+bet : -0.0552

 val. band max:      -10.3056768424   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753436476   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1303331948
 Fermi energy:       -10.2277548616

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1753      0.00000
      3       0.3803      0.00000
      4       0.9506      0.00000
      5       0.9552      0.00000
      6       1.3446      0.00000
      7       1.3590      0.00000
      8       1.3828      0.00000
      9       1.9102      0.00000
     10       2.2521      0.00000
     11       2.2691      0.00000
     12       2.7077      0.00000
     13       2.7174      0.00000
     14       2.7389      0.00000
     15       2.8322      0.00000
     16       2.8642      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
 -2.342  -4.036   0.001   0.007  -0.006
 -4.036  -6.870   0.002   0.013  -0.012
  0.001   0.002  -0.339   0.002  -0.001
  0.007   0.013   0.002  -0.328  -0.010
 -0.006  -0.012  -0.001  -0.010  -0.330
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.038  -0.275   0.248
 -0.410   0.058   0.005   0.039  -0.035
 -0.038   0.005   0.001   0.004  -0.003
 -0.275   0.039   0.004   0.026  -0.023
  0.248  -0.035  -0.003  -0.023   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1386: real time      0.1386
    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      0.0120: real time      0.0120
    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       5.80089    -2.53067     7.77513    -1.30560     1.44877    -9.42279
  Hartree     9.39560     8.41850     9.62709    -0.15037     0.16685    -1.08518
  E(xc)      -5.88091    -5.97619    -5.85835    -0.01500     0.01665    -0.10828
  Local     -21.55753   -15.66600   -22.95351     0.91790    -1.01855     6.62450
  n-local    -5.77703    -5.36661    -5.87426     0.06463    -0.07171     0.46639
  augment     0.24638     0.27710     0.23898     0.00485    -0.00538     0.03501
  Kinetic    17.73135    20.80695    17.00271     0.48426    -0.53736     3.49510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03151    -0.02718    -0.03247     0.00066    -0.00073     0.00474
  in kB      -0.05049    -0.04354    -0.05202     0.00106    -0.00117     0.00759
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =      0.08 kB
  Total+kin.     0.143      -0.039       0.129      -0.028      -0.030       0.195

 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 -.151E+02   -.170E+02 0.262E+01 0.189E+02   0.337E+01 -.518E+00 -.374E+01   0.103E-04 -.285E-05 -.279E-04
   -.137E+02 0.210E+01 0.151E+02   0.170E+02 -.262E+01 -.189E+02   -.337E+01 0.518E+00 0.374E+01   -.103E-04 0.285E-05 0.279E-04
 -----------------------------------------------------------------------------------------------
   0.315E-11 0.239E-11 -.355E-11   0.000E+00 0.000E+00 0.000E+00   -.645E-11 -.489E-11 0.195E-11   -.927E-11 -.298E-11 0.106E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.75028      5.03839      5.27711         0.001896     -0.000328     -0.002150
      5.24972      4.96161      4.72289        -0.001896      0.000328      0.002150
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77246094 eV

  energy  without entropy=       -6.77246094  energy(sigma->0) =       -6.77246094
 d Force = 0.2100705E-06[-0.310E-05, 0.352E-05]  d Energy =-0.2937094E-05 0.315E-05
 d Force =-0.2179482E-05[ 0.194E-01,-0.194E-01]  d Ewald  =-0.2180235E-05 0.753E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772461  see above
  kinetic energy EKIN   =         0.115826
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1344.09 K)
  nose potential ES     =        -0.116130
  nose kinetic   EPS    =         0.001305
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771461 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.983
    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      1.1448: real time      1.1464


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0695
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0307: real time      0.0307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1124
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3570: real time      0.3572

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3498644E-05  (-0.5247663E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.68465E-04    rms(broyden)= 0.64548E-04
  rms(prec ) = 0.84714E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535183
  -Hartree energ DENC   =       -27.44127590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255946
  PAW double counting   =        23.34715225      -23.39854258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138826
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245678 eV

  energy without entropy =       -6.77245678  energy(sigma->0) =       -6.77245678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0516
    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
    --------------------------------------------
      LOOP:  cpu time      0.1264: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6878560E-06  (-0.1246953E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535183
  -Hartree energ DENC   =       -27.44115700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254161
  PAW double counting   =        23.34693937      -23.39832895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149075
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245747 eV

  energy without entropy =       -6.77245747  energy(sigma->0) =       -6.77245747


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3891     alpha+bet : -0.0552

 val. band max:      -10.3057453760   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1759722497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1297731263
 Fermi energy:       -10.2278118439

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1760      0.00000
      3       0.3784      0.00000
      4       0.9506      0.00000
      5       0.9607      0.00000
      6       1.3373      0.00000
      7       1.3625      0.00000
      8       1.3831      0.00000
      9       1.8959      0.00000
     10       2.2612      0.00000
     11       2.2689      0.00000
     12       2.7022      0.00000
     13       2.7145      0.00000
     14       2.7488      0.00000
     15       2.8247      0.00000
     16       2.8661      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
 -2.342  -4.036   0.001   0.007  -0.006
 -4.036  -6.870   0.002   0.014  -0.011
  0.001   0.002  -0.339   0.001  -0.001
  0.007   0.014   0.001  -0.327  -0.010
 -0.006  -0.011  -0.001  -0.010  -0.331
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.036  -0.286   0.236
 -0.410   0.058   0.005   0.040  -0.033
 -0.036   0.005   0.000   0.004  -0.003
 -0.286   0.040   0.004   0.028  -0.023
  0.236  -0.033  -0.003  -0.023   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1406: real time      0.1407
    FORLOC:  cpu time      0.0117: real time      0.0117
    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      0.0969: 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       4.97908    -2.54994     8.61620    -1.18038     1.43192    -9.30917
  Hartree     9.29924     8.41625     9.72574    -0.13595     0.16491    -1.07210
  E(xc)      -5.89028    -5.97638    -5.84872    -0.01357     0.01645    -0.10698
  Local     -20.97644   -15.65239   -23.54826     0.82986    -1.00670     6.54463
  n-local    -5.73657    -5.36566    -5.91569     0.05843    -0.07088     0.46077
  augment     0.24939     0.27717     0.23588     0.00438    -0.00532     0.03458
  Kinetic    18.03473    20.81408    16.69228     0.43782    -0.53111     3.45296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03110    -0.02713    -0.03282     0.00059    -0.00072     0.00469
  in kB      -0.04982    -0.04347    -0.05258     0.00094    -0.00115     0.00751
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.12 kB
  total pressure  =      0.07 kB
  Total+kin.     0.152      -0.039       0.105      -0.030      -0.028       0.186

 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 -.200E+01 -.157E+02   -.162E+02 0.249E+01 0.196E+02   0.320E+01 -.493E+00 -.388E+01   -.132E-04 0.679E-06 0.198E-05
   -.130E+02 0.200E+01 0.157E+02   0.162E+02 -.249E+01 -.196E+02   -.320E+01 0.493E+00 0.388E+01   0.132E-04 -.679E-06 -.198E-05
 -----------------------------------------------------------------------------------------------
   0.282E-10 -.237E-11 0.343E-10   0.000E+00 0.000E+00 0.000E+00   0.993E-11 -.874E-12 0.109E-10   -.325E-10 0.489E-11 -.368E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.76261      5.03651      5.28799         0.001673     -0.000312     -0.002138
      5.23739      4.96349      4.71201        -0.001673      0.000312      0.002138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245747 eV

  energy  without entropy=       -6.77245747  energy(sigma->0) =       -6.77245747
 d Force =-0.1434694E-05[-0.409E-05, 0.122E-05]  d Energy =-0.3468629E-05 0.203E-05
 d Force =-0.4808353E-05[ 0.187E-01,-0.187E-01]  d Ewald  =-0.4821693E-05 0.133E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772457  see above
  kinetic energy EKIN   =         0.108191
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1255.50 K)
  nose potential ES     =        -0.114355
  nose kinetic   EPS    =         0.007323
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771298 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.872 BETA=-0.902
    WAVPRE:  cpu time      0.0910: real time      0.0911
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0106: real time      0.0107
     LOOP+:  cpu time      1.1616: real time      1.1632


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    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
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      0.3482: real time      0.3482

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8819096E-06  (-0.4679684E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.47297E-04    rms(broyden)= 0.42666E-04
  rms(prec ) = 0.52696E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535875
  -Hartree energ DENC   =       -27.44109723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253254
  PAW double counting   =        23.34360260      -23.39499145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245766 eV

  energy without entropy =       -6.77245766  energy(sigma->0) =       -6.77245766


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0266: real time      0.0267
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1251: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2518375E-06  (-0.2925116E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04535875
  -Hartree energ DENC   =       -27.44116121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254159
  PAW double counting   =        23.34368615      -23.39507548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245791 eV

  energy without entropy =       -6.77245791  energy(sigma->0) =       -6.77245791


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.3057470644   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1701968331   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1355502313
 Fermi energy:       -10.2277636393

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1702      0.00000
      3       0.3761      0.00000
      4       0.9529      0.00000
      5       0.9686      0.00000
      6       1.3406      0.00000
      7       1.3767      0.00000
      8       1.3866      0.00000
      9       1.8901      0.00000
     10       2.2768      0.00000
     11       2.2789      0.00000
     12       2.6952      0.00000
     13       2.7150      0.00000
     14       2.7636      0.00000
     15       2.8304      0.00000
     16       2.8746      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
 -2.342  -4.036   0.001   0.007  -0.005
 -4.036  -6.870   0.002   0.014  -0.011
  0.001   0.002  -0.339   0.001  -0.001
  0.007   0.014   0.001  -0.326  -0.009
 -0.005  -0.011  -0.001  -0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.034  -0.296   0.223
 -0.410   0.058   0.005   0.042  -0.032
 -0.034   0.005   0.000   0.004  -0.003
 -0.296   0.042   0.004   0.030  -0.023
  0.223  -0.032  -0.003  -0.023   0.017


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1432: real time      0.1433
    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      0.0969: 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       4.20819    -2.56802     9.40519    -1.06287     1.40553    -9.13346
  Hartree     9.20882     8.41413     9.81827    -0.12241     0.16187    -1.05187
  E(xc)      -5.89909    -5.97659    -5.83969    -0.01221     0.01615    -0.10496
  Local     -20.43131   -15.63959   -24.10619     0.74725    -0.98815     6.42110
  n-local    -5.69861    -5.36477    -5.95455     0.05261    -0.06957     0.45208
  augment     0.25219     0.27723     0.23302     0.00395    -0.00522     0.03393
  Kinetic    18.31932    20.82077    16.40101     0.39423    -0.52133     3.38780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03075    -0.02710    -0.03319     0.00053    -0.00071     0.00462
  in kB      -0.04927    -0.04343    -0.05317     0.00086    -0.00113     0.00741
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.06 kB
  Total+kin.     0.148      -0.039       0.076      -0.029      -0.025       0.167

 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 -.163E+02   -.153E+02 0.236E+01 0.203E+02   0.304E+01 -.467E+00 -.402E+01   -.848E-05 0.685E-06 0.106E-04
   -.123E+02 0.189E+01 0.163E+02   0.153E+02 -.236E+01 -.203E+02   -.304E+01 0.467E+00 0.402E+01   0.848E-05 -.685E-06 -.106E-04
 -----------------------------------------------------------------------------------------------
   0.229E-10 -.133E-10 -.250E-11   0.000E+00 0.000E+00 0.000E+00   0.182E-12 0.398E-11 -.773E-11   -.243E-10 0.121E-10 0.181E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77478      5.03466      5.29783         0.001650     -0.000311     -0.002157
      5.22522      4.96534      4.70217        -0.001650      0.000311      0.002157
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245791 eV

  energy  without entropy=       -6.77245791  energy(sigma->0) =       -6.77245791
 d Force =-0.6495831E-06[-0.112E-05,-0.182E-06]  d Energy = 0.4458911E-06-0.110E-05
 d Force =-0.6922102E-05[ 0.169E-01,-0.169E-01]  d Ewald  =-0.6917271E-05-0.483E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1407: real time      0.1407


--------------------------------------------------------------------------------------------------------


           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  =        -6.772458  see above
  kinetic energy EKIN   =         0.095918
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1113.07 K)
  nose potential ES     =        -0.111225
  nose kinetic   EPS    =         0.016676
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771089 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.803 BETA=-0.834
    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      1.1534: real time      1.1553


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0704
    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      0.1053: real time      0.1053
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3519: real time      0.3520

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6642490E-07  (-0.4089217E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.26330E-04    rms(broyden)= 0.19912E-04
  rms(prec ) = 0.32457E-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  =        11.04536702
  -Hartree energ DENC   =       -27.44127182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255832
  PAW double counting   =        23.34111542      -23.39250574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140736
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245773 eV

  energy without entropy =       -6.77245773  energy(sigma->0) =       -6.77245773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0517
    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      0.1264: real time      0.1265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4015890E-06  (-0.1560328E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04536702
  -Hartree energ DENC   =       -27.44116956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254275
  PAW double counting   =        23.34095248      -23.39234210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149515
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245813 eV

  energy without entropy =       -6.77245813  energy(sigma->0) =       -6.77245813


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3838     alpha+bet : -0.0552

 val. band max:      -10.3057475757   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714884537   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1342591221
 Fermi energy:       -10.2278280914

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1715      0.00000
      3       0.3766      0.00000
      4       0.9520      0.00000
      5       0.9649      0.00000
      6       1.3551      0.00000
      7       1.3624      0.00000
      8       1.3847      0.00000
      9       1.9024      0.00000
     10       2.2678      0.00000
     11       2.2753      0.00000
     12       2.6990      0.00000
     13       2.7147      0.00000
     14       2.7566      0.00000
     15       2.8420      0.00000
     16       2.8637      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
 -2.342  -4.036   0.001   0.007  -0.005
 -4.036  -6.870   0.002   0.015  -0.010
  0.001   0.002  -0.339   0.001  -0.001
  0.007   0.015   0.001  -0.325  -0.009
 -0.005  -0.010  -0.001  -0.009  -0.332
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.033  -0.304   0.212
 -0.410   0.058   0.005   0.043  -0.030
 -0.033   0.005   0.000   0.003  -0.002
 -0.304   0.043   0.003   0.032  -0.022
  0.212  -0.030  -0.002  -0.022   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1412: real time      0.1413
    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      0.0841
    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       3.50699    -2.58449    10.12286    -0.95594     1.37211    -8.91214
  Hartree     9.12657     8.41219     9.90245    -0.11010     0.15802    -1.02637
  E(xc)      -5.90712    -5.97678    -5.83147    -0.01098     0.01577    -0.10241
  Local     -19.93546   -15.62795   -24.61369     0.67207    -0.96465     6.26551
  n-local    -5.66408    -5.36395    -5.98990     0.04732    -0.06792     0.44112
  augment     0.25477     0.27730     0.23040     0.00355    -0.00510     0.03312
  Kinetic    18.57820    20.82683    16.13602     0.35456    -0.50893     3.30570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03039    -0.02711    -0.03358     0.00048    -0.00069     0.00452
  in kB      -0.04870    -0.04343    -0.05379     0.00076    -0.00111     0.00724
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.10 kB
  total pressure  =      0.05 kB
  Total+kin.     0.133      -0.039       0.046      -0.027      -0.022       0.142

 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 -.168E+02   -.146E+02 0.224E+01 0.209E+02   0.288E+01 -.443E+00 -.413E+01   0.425E-06 0.525E-06 0.123E-04
   -.117E+02 0.180E+01 0.168E+02   0.146E+02 -.224E+01 -.209E+02   -.288E+01 0.443E+00 0.413E+01   -.425E-06 -.525E-06 -.123E-04
 -----------------------------------------------------------------------------------------------
   -.258E-10 0.969E-11 0.330E-11   0.000E+00 0.000E+00 0.000E+00   -.873E-11 0.747E-11 0.110E-10   0.139E-10 -.147E-10 -.140E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.78646      5.03288      5.30651         0.001644     -0.000308     -0.002290
      5.21354      4.96712      4.69349        -0.001644      0.000308      0.002290
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245813 eV

  energy  without entropy=       -6.77245813  energy(sigma->0) =       -6.77245813
 d Force = 0.9771100E-06[-0.258E-06, 0.221E-05]  d Energy = 0.2161765E-06 0.761E-06
 d Force =-0.8267077E-05[ 0.146E-01,-0.147E-01]  d Ewald  =-0.8272463E-05 0.539E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772458  see above
  kinetic energy EKIN   =         0.081324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  943.73 K)
  nose potential ES     =        -0.106938
  nose kinetic   EPS    =         0.027161
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770912 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0035
 Prediction of Wavefunctions ALPHA= 1.749 BETA=-0.780
    WAVPRE:  cpu time      0.0868: real time      0.0868
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1537: real time      1.1581


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   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      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3488: real time      0.3490

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4291692E-05  (-0.3013004E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Broyden mixing:
  rms(total) = 0.48901E-04    rms(broyden)= 0.47076E-04
  rms(prec ) = 0.73468E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537604
  -Hartree energ DENC   =       -27.44112152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253950
  PAW double counting   =        23.33951657      -23.39090576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245344 eV

  energy without entropy =       -6.77245344  energy(sigma->0) =       -6.77245344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: 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
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9876861E-06  (-0.2166391E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04537604
  -Hartree energ DENC   =       -27.44116936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254560
  PAW double counting   =        23.33957430      -23.39096375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150367
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245442 eV

  energy without entropy =       -6.77245442  energy(sigma->0) =       -6.77245442


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3921     alpha+bet : -0.0552

 val. band max:      -10.3057518365   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1794495355   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1263023010
 Fermi energy:       -10.2278804478

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1794      0.00000
      3       0.3771      0.00000
      4       0.9491      0.00000
      5       0.9589      0.00000
      6       1.3421      0.00000
      7       1.3519      0.00000
      8       1.3785      0.00000
      9       1.9040      0.00000
     10       2.2485      0.00000
     11       2.2640      0.00000
     12       2.7018      0.00000
     13       2.7119      0.00000
     14       2.7452      0.00000
     15       2.8246      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
 -2.342  -4.036   0.001   0.008  -0.005
 -4.036  -6.870   0.002   0.015  -0.010
  0.001   0.002  -0.339   0.001  -0.001
  0.008   0.015   0.001  -0.325  -0.009
 -0.005  -0.010  -0.001  -0.009  -0.333
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.031  -0.312   0.201
 -0.410   0.058   0.004   0.044  -0.028
 -0.031   0.004   0.000   0.003  -0.002
 -0.312   0.044   0.003   0.033  -0.022
  0.201  -0.028  -0.002  -0.022   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1358
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0130: real time      0.0130
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0117: real time      0.0117
    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       2.88481    -2.59911    10.75967    -0.86102     1.33439    -8.66303
  Hartree     9.05361     8.41049     9.97714    -0.09917     0.15368    -0.99769
  E(xc)      -5.91423    -5.97695    -5.82420    -0.00990     0.01533    -0.09955
  Local     -19.49552   -15.61761   -25.06400     0.60534    -0.93812     6.09039
  n-local    -5.63345    -5.36324    -6.02128     0.04262    -0.06605     0.42880
  augment     0.25710     0.27735     0.22802     0.00320    -0.00496     0.03219
  Kinetic    18.80789    20.83226    15.90098     0.31936    -0.49494     3.21331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03004    -0.02707    -0.03392     0.00043    -0.00068     0.00442
  in kB      -0.04814    -0.04336    -0.05435     0.00069    -0.00109     0.00708
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.03 kB
  Total+kin.     0.110      -0.040       0.020      -0.024      -0.018       0.116

 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 -.171E+01 -.172E+02   -.138E+02 0.213E+01 0.214E+02   0.273E+01 -.421E+00 -.424E+01   0.256E-05 0.100E-05 0.273E-04
   -.111E+02 0.171E+01 0.172E+02   0.138E+02 -.213E+01 -.214E+02   -.273E+01 0.421E+00 0.424E+01   -.256E-05 -.100E-05 -.273E-04
 -----------------------------------------------------------------------------------------------
   -.265E-10 0.126E-10 0.720E-10   0.000E+00 0.000E+00 0.000E+00   0.493E-12 -.212E-11 0.156E-10   0.430E-11 0.109E-10 -.756E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.79739      5.03121      5.31401         0.001613     -0.000312     -0.002485
      5.20261      4.96879      4.68599        -0.001613      0.000312      0.002485
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245442 eV

  energy  without entropy=       -6.77245442  energy(sigma->0) =       -6.77245442
 d Force = 0.8057486E-06[-0.982E-06, 0.259E-05]  d Energy =-0.3705595E-05 0.451E-05
 d Force =-0.9013466E-05[ 0.121E-01,-0.122E-01]  d Ewald  =-0.9018518E-05 0.505E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772454  see above
  kinetic energy EKIN   =         0.066542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  772.19 K)
  nose potential ES     =        -0.101737
  nose kinetic   EPS    =         0.036842
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770807 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.708 BETA=-0.740
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0011
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1368: real time      1.1387


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1816584E-05  (-0.1910823E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.24903E-04    rms(broyden)= 0.22699E-04
  rms(prec ) = 0.38086E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538513
  -Hartree energ DENC   =       -27.44137201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257117
  PAW double counting   =        23.33946465      -23.39085551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61133511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245525 eV

  energy without entropy =       -6.77245525  energy(sigma->0) =       -6.77245525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0487: real time      0.0487
     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) :-0.6189690E-06  (-0.1199172E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04538513
  -Hartree energ DENC   =       -27.44130201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256062
  PAW double counting   =        23.33938963      -23.39077991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61139577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245587 eV

  energy without entropy =       -6.77245587  energy(sigma->0) =       -6.77245587


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3863     alpha+bet : -0.0552

 val. band max:      -10.3056978838   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734859609   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1322119229
 Fermi energy:       -10.2277807112

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1735      0.00000
      3       0.3793      0.00000
      4       0.9519      0.00000
      5       0.9569      0.00000
      6       1.3516      0.00000
      7       1.3587      0.00000
      8       1.3820      0.00000
      9       1.9191      0.00000
     10       2.2468      0.00000
     11       2.2708      0.00000
     12       2.7092      0.00000
     13       2.7168      0.00000
     14       2.7422      0.00000
     15       2.8345      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
 -2.342  -4.036   0.001   0.008  -0.005
 -4.036  -6.870   0.001   0.015  -0.009
  0.001   0.001  -0.339   0.001  -0.001
  0.008   0.015   0.001  -0.324  -0.009
 -0.005  -0.009  -0.001  -0.009  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.029  -0.318   0.191
 -0.410   0.058   0.004   0.045  -0.027
 -0.029   0.004   0.000   0.003  -0.002
 -0.318   0.045   0.003   0.035  -0.021
  0.191  -0.027  -0.002  -0.021   0.013


------------------------ 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      0.0132: 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      0.0973: 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       2.34281    -2.61185    11.31443    -0.77830     1.29478    -8.40207
  Hartree     8.99003     8.40897    10.04219    -0.08964     0.14912    -0.96763
  E(xc)      -5.92046    -5.97711    -5.81786    -0.00894     0.01488    -0.09655
  Local     -19.11224   -15.60859   -25.45627     0.54718    -0.91028     5.90691
  n-local    -5.60675    -5.36260    -6.04859     0.03852    -0.06409     0.41589
  augment     0.25913     0.27740     0.22594     0.00289    -0.00481     0.03122
  Kinetic    19.00793    20.83691    15.69614     0.28867    -0.48025     3.11649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02981    -0.02713    -0.03428     0.00038    -0.00066     0.00426
  in kB      -0.04775    -0.04347    -0.05492     0.00061    -0.00105     0.00682
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.01 kB
  Total+kin.     0.086      -0.040      -0.001      -0.020      -0.014       0.092

 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 -.175E+02   -.131E+02 0.202E+01 0.218E+02   0.260E+01 -.400E+00 -.432E+01   0.178E-04 -.205E-05 -.105E-04
   -.105E+02 0.162E+01 0.175E+02   0.131E+02 -.202E+01 -.218E+02   -.260E+01 0.400E+00 0.432E+01   -.178E-04 0.205E-05 0.105E-04
 -----------------------------------------------------------------------------------------------
   0.467E-10 -.159E-10 -.913E-10   0.000E+00 0.000E+00 0.000E+00   0.599E-11 -.149E-10 -.112E-10   -.271E-10 0.133E-10 0.752E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.80741      5.02968      5.32040         0.001446     -0.000297     -0.002585
      5.19259      4.97032      4.67960        -0.001446      0.000297      0.002585
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245587 eV

  energy  without entropy=       -6.77245587  energy(sigma->0) =       -6.77245587
 d Force =-0.8128821E-06[-0.316E-05, 0.153E-05]  d Energy = 0.1447867E-05-0.226E-05
 d Force =-0.9092987E-05[ 0.978E-02,-0.980E-02]  d Ewald  =-0.9097158E-05 0.417E-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  =        -6.772456  see above
  kinetic energy EKIN   =         0.053034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  615.44 K)
  nose potential ES     =        -0.095862
  nose kinetic   EPS    =         0.044499
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770784 eV

  maximum distance moved by ions :      0.11E-02

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.711
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1347: real time      1.1362


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.1043
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5279645E-06  (-0.1157911E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.35854E-04    rms(broyden)= 0.35186E-04
  rms(prec ) = 0.39126E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539382
  -Hartree energ DENC   =       -27.44112001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253160
  PAW double counting   =        23.33968713      -23.39107582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245472 eV

  energy without entropy =       -6.77245472  energy(sigma->0) =       -6.77245472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    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      0.1251: real time      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1679041E-06  (-0.1933046E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04539382
  -Hartree energ DENC   =       -27.44116634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253849
  PAW double counting   =        23.33974758      -23.39113675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245489 eV

  energy without entropy =       -6.77245489  energy(sigma->0) =       -6.77245489


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3791     alpha+bet : -0.0552

 val. band max:      -10.3057590625   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1662755624   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1394835001
 Fermi energy:       -10.2277543930

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1663      0.00000
      3       0.3817      0.00000
      4       0.9541      0.00000
      5       0.9565      0.00000
      6       1.3527      0.00000
      7       1.3762      0.00000
      8       1.3889      0.00000
      9       1.9192      0.00000
     10       2.2662      0.00000
     11       2.2797      0.00000
     12       2.7136      0.00000
     13       2.7204      0.00000
     14       2.7442      0.00000
     15       2.8457      0.00000
     16       2.8781      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.016  -0.009
  0.001   0.001  -0.339   0.001  -0.001
  0.008   0.016   0.001  -0.324  -0.008
 -0.004  -0.009  -0.001  -0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.028  -0.323   0.182
 -0.410   0.058   0.004   0.046  -0.026
 -0.028   0.004   0.000   0.003  -0.002
 -0.323   0.046   0.003   0.036  -0.020
  0.182  -0.026  -0.002  -0.020   0.011


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    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      0.0837
    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       1.87644    -2.62283    11.79178    -0.70709     1.25521    -8.14163
  Hartree     8.93537     8.40770    10.09818    -0.08144     0.14456    -0.93764
  E(xc)      -5.92576    -5.97721    -5.81238    -0.00813     0.01442    -0.09356
  Local     -18.78249   -15.60084   -25.79384     0.49712    -0.88246     5.72383
  n-local    -5.58379    -5.36207    -6.07212     0.03499    -0.06214     0.40301
  augment     0.26087     0.27744     0.22414     0.00263    -0.00467     0.03026
  Kinetic    19.18010    20.84102    15.52002     0.26226    -0.46557     3.01991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02953    -0.02705    -0.03448     0.00035    -0.00064     0.00418
  in kB      -0.04731    -0.04333    -0.05525     0.00055    -0.00103     0.00669
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =      0.00 kB
  Total+kin.     0.062      -0.041      -0.017      -0.016      -0.011       0.072

 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 -.155E+01 -.178E+02   -.125E+02 0.193E+01 0.222E+02   0.248E+01 -.382E+00 -.439E+01   -.111E-04 0.153E-05 0.145E-04
   -.100E+02 0.155E+01 0.178E+02   0.125E+02 -.193E+01 -.222E+02   -.248E+01 0.382E+00 0.439E+01   0.111E-04 -.153E-05 -.145E-04
 -----------------------------------------------------------------------------------------------
   -.529E-10 0.206E-10 0.531E-10   0.000E+00 0.000E+00 0.000E+00   -.262E-11 0.199E-11 0.990E-11   0.535E-10 -.192E-10 -.256E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81648      5.02829      5.32580         0.001355     -0.000296     -0.002710
      5.18352      4.97171      4.67420        -0.001355      0.000296      0.002710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77245489 eV

  energy  without entropy=       -6.77245489  energy(sigma->0) =       -6.77245489
 d Force =-0.2383212E-05[-0.387E-05,-0.892E-06]  d Energy =-0.9790293E-06-0.140E-05
 d Force =-0.8687221E-05[ 0.770E-02,-0.772E-02]  d Ewald  =-0.8690389E-05 0.317E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772455  see above
  kinetic energy EKIN   =         0.041526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  481.89 K)
  nose potential ES     =        -0.089536
  nose kinetic   EPS    =         0.049654
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770811 eV

  maximum distance moved by ions :      0.94E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.661 BETA=-0.693
    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      1.1351: real time      1.1365


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    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      0.1027
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3461: real time      0.3462

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6999618E-05  (-0.9322832E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.14145E-04    rms(broyden)= 0.13165E-04
  rms(prec ) = 0.42292E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540199
  -Hartree energ DENC   =       -27.44132440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256439
  PAW double counting   =        23.34087573      -23.39226669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61138517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244772 eV

  energy without entropy =       -6.77244772  energy(sigma->0) =       -6.77244772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1257: real time      0.1257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6404211E-06  (-0.4436163E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540199
  -Hartree energ DENC   =       -27.44128140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255772
  PAW double counting   =        23.34079040      -23.39218089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142262
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244836 eV

  energy without entropy =       -6.77244836  energy(sigma->0) =       -6.77244836


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.3057113094   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743924713   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1313188380
 Fermi energy:       -10.2277516260

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1744      0.00000
      3       0.3808      0.00000
      4       0.9510      0.00000
      5       0.9569      0.00000
      6       1.3338      0.00000
      7       1.3688      0.00000
      8       1.3857      0.00000
      9       1.8905      0.00000
     10       2.2704      0.00000
     11       2.2755      0.00000
     12       2.7060      0.00000
     13       2.7139      0.00000
     14       2.7470      0.00000
     15       2.8238      0.00000
     16       2.8706      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.016  -0.008
  0.001   0.001  -0.339   0.001  -0.001
  0.008   0.016   0.001  -0.323  -0.008
 -0.004  -0.008  -0.001  -0.008  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.027  -0.328   0.174
 -0.410   0.058   0.004   0.046  -0.025
 -0.027   0.004   0.000   0.003  -0.002
 -0.328   0.046   0.003   0.037  -0.020
  0.174  -0.025  -0.002  -0.020   0.010


------------------------ 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      0.0117: 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       1.47799    -2.63221    12.19962    -0.64624     1.21696    -7.89023
  Hartree     8.88862     8.40659    10.14599    -0.07443     0.14015    -0.90869
  E(xc)      -5.93034    -5.97734    -5.80774    -0.00743     0.01398    -0.09067
  Local     -18.50072   -15.59420   -26.08220     0.45433    -0.85557     5.54708
  n-local    -5.56416    -5.36160    -6.09220     0.03198    -0.06024     0.39056
  augment     0.26232     0.27747     0.22260     0.00241    -0.00452     0.02933
  Kinetic    19.32713    20.84443    15.36943     0.23969    -0.45139     2.92666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02942    -0.02712    -0.03475     0.00032    -0.00062     0.00405
  in kB      -0.04713    -0.04345    -0.05568     0.00051    -0.00100     0.00649
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.040      -0.041      -0.028      -0.013      -0.008       0.055

 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
 -----------------------------------------------------------------------------------------------
   0.959E+01 -.148E+01 -.181E+02   -.120E+02 0.184E+01 0.225E+02   0.237E+01 -.365E+00 -.446E+01   0.474E-05 -.162E-05 -.259E-04
   -.959E+01 0.148E+01 0.181E+02   0.120E+02 -.184E+01 -.225E+02   -.237E+01 0.365E+00 0.446E+01   -.474E-05 0.162E-05 0.259E-04
 -----------------------------------------------------------------------------------------------
   0.111E-09 -.174E-10 -.807E-10   0.000E+00 0.000E+00 0.000E+00   0.220E-10 -.121E-10 -.675E-11   -.329E-10 0.164E-10 0.708E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.82459      5.02705      5.33034         0.001188     -0.000299     -0.002791
      5.17541      4.97295      4.66966        -0.001188      0.000299      0.002791
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244836 eV

  energy  without entropy=       -6.77244836  energy(sigma->0) =       -6.77244836
 d Force =-0.3619400E-05[-0.535E-05,-0.189E-05]  d Energy =-0.6527101E-05 0.291E-05
 d Force =-0.8164795E-05[ 0.599E-02,-0.600E-02]  d Ewald  =-0.8167138E-05 0.234E-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  =        -6.772448  see above
  kinetic energy EKIN   =         0.032180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.43 K)
  nose potential ES     =        -0.082951
  nose kinetic   EPS    =         0.052360
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770859 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.652 BETA=-0.682
    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      1.1350: real time      1.1365


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0693
    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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3464

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6954432E-06  (-0.8642906E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.31053E-04    rms(broyden)= 0.30880E-04
  rms(prec ) = 0.37762E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540944
  -Hartree energ DENC   =       -27.44089074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249930
  PAW double counting   =        23.34132889      -23.39271531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61176504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244703 eV

  energy without entropy =       -6.77244703  energy(sigma->0) =       -6.77244703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0352: real time      0.0352
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1342: real time      0.1343

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1007566E-06  (-0.7761187E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04540944
  -Hartree energ DENC   =       -27.44104140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252100
  PAW double counting   =        23.34159207      -23.39298008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163459
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244713 eV

  energy without entropy =       -6.77244713  energy(sigma->0) =       -6.77244713


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3778     alpha+bet : -0.0552

 val. band max:      -10.3058172941   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658284749   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1399888191
 Fermi energy:       -10.2278045006

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1658      0.00000
      3       0.3788      0.00000
      4       0.9545      0.00000
      5       0.9629      0.00000
      6       1.3497      0.00000
      7       1.3792      0.00000
      8       1.3941      0.00000
      9       1.9025      0.00000
     10       2.2851      0.00000
     11       2.2883      0.00000
     12       2.7047      0.00000
     13       2.7158      0.00000
     14       2.7578      0.00000
     15       2.8415      0.00000
     16       2.8794      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.016  -0.008
  0.001   0.001  -0.339   0.001  -0.001
  0.008   0.016   0.001  -0.323  -0.008
 -0.004  -0.008  -0.001  -0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.026  -0.332   0.167
 -0.410   0.058   0.004   0.047  -0.024
 -0.026   0.004   0.000   0.003  -0.001
 -0.332   0.047   0.003   0.038  -0.019
  0.167  -0.024  -0.001  -0.019   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1358
    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      0.0116: real time      0.0116
    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       1.13857    -2.64021    12.54705    -0.59438     1.18085    -7.65302
  Hartree     8.84884     8.40568    10.18677    -0.06846     0.13599    -0.88137
  E(xc)      -5.93418    -5.97739    -5.80372    -0.00683     0.01357    -0.08794
  Local     -18.26073   -15.58856   -26.32794     0.41787    -0.83018     5.38034
  n-local    -5.54746    -5.36122    -6.10934     0.02941    -0.05846     0.37883
  augment     0.26354     0.27749     0.22129     0.00221    -0.00439     0.02845
  Kinetic    19.45255    20.84749    15.24123     0.22045    -0.43799     2.83868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02913    -0.02698    -0.03492     0.00029    -0.00061     0.00397
  in kB      -0.04668    -0.04323    -0.05594     0.00046    -0.00098     0.00635
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.023      -0.042      -0.037      -0.010      -0.007       0.043

 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
 -----------------------------------------------------------------------------------------------
   0.919E+01 -.142E+01 -.183E+02   -.115E+02 0.177E+01 0.228E+02   0.227E+01 -.350E+00 -.451E+01   -.289E-04 0.438E-05 0.455E-04
   -.919E+01 0.142E+01 0.183E+02   0.115E+02 -.177E+01 -.228E+02   -.227E+01 0.350E+00 0.451E+01   0.289E-04 -.438E-05 -.455E-04
 -----------------------------------------------------------------------------------------------
   -.193E-09 0.530E-10 0.333E-09   0.000E+00 0.000E+00 0.000E+00   -.310E-10 0.146E-10 0.265E-10   0.147E-09 -.509E-10 -.238E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83181      5.02595      5.33416         0.001171     -0.000311     -0.002910
      5.16819      4.97405      4.66584        -0.001171      0.000311      0.002910
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244713 eV

  energy  without entropy=       -6.77244713  energy(sigma->0) =       -6.77244713
 d Force =-0.4082879E-05[-0.464E-05,-0.352E-05]  d Energy =-0.1235108E-05-0.285E-05
 d Force =-0.7445989E-05[ 0.462E-02,-0.464E-02]  d Ewald  =-0.7447648E-05 0.166E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772447  see above
  kinetic energy EKIN   =         0.024829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.13 K)
  nose potential ES     =        -0.076258
  nose kinetic   EPS    =         0.052958
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770918 eV

  maximum distance moved by ions :      0.72E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.649 BETA=-0.678
    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      1.1432: real time      1.1447


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3496: real time      0.3497

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3820580E-05  (-0.6850527E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.27257E-04    rms(broyden)= 0.27160E-04
  rms(prec ) = 0.35859E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541610
  -Hartree energ DENC   =       -27.44148271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258549
  PAW double counting   =        23.34352094      -23.39491382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61125564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244321 eV

  energy without entropy =       -6.77244321  energy(sigma->0) =       -6.77244321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0489: real time      0.0491
     EDDAV:  cpu time      0.0263: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1257: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1646436E-06  (-0.8140084E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04541610
  -Hartree energ DENC   =       -27.44134435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256521
  PAW double counting   =        23.34321504      -23.39460649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61137531
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244337 eV

  energy without entropy =       -6.77244337  energy(sigma->0) =       -6.77244337


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5941       2 -41.5941
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3803     alpha+bet : -0.0552

 val. band max:      -10.3056876570   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1684104902   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1372771668
 Fermi energy:       -10.2277586126

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1684      0.00000
      3       0.3784      0.00000
      4       0.9535      0.00000
      5       0.9613      0.00000
      6       1.3588      0.00000
      7       1.3684      0.00000
      8       1.3868      0.00000
      9       1.9149      0.00000
     10       2.2671      0.00000
     11       2.2795      0.00000
     12       2.7070      0.00000
     13       2.7160      0.00000
     14       2.7529      0.00000
     15       2.8477      0.00000
     16       2.8654      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.016  -0.008
  0.001   0.001  -0.339   0.001  -0.001
  0.008   0.016   0.001  -0.323  -0.008
 -0.004  -0.008  -0.001  -0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.025  -0.335   0.161
 -0.410   0.058   0.004   0.047  -0.023
 -0.025   0.004   0.000   0.003  -0.001
 -0.335   0.047   0.003   0.039  -0.019
  0.161  -0.023  -0.001  -0.019   0.009


------------------------ 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      0.0133: real time      0.0133
    STRESS:  cpu time      0.0838: real time      0.0838
    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       0.84934    -2.64703    12.84311    -0.55017     1.14724    -7.43253
  Hartree     8.81487     8.40484    10.22144    -0.06336     0.13212    -0.85597
  E(xc)      -5.93754    -5.97752    -5.80039    -0.00632     0.01318    -0.08541
  Local     -18.05617   -15.58371   -26.53721     0.38679    -0.80655     5.22530
  n-local    -5.53319    -5.36086    -6.12389     0.02722    -0.05679     0.36792
  augment     0.26457     0.27751     0.22018     0.00205    -0.00426     0.02762
  Kinetic    19.55918    20.84987    15.13184     0.20406    -0.42553     2.75688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02918    -0.02717    -0.03518     0.00026    -0.00059     0.00381
  in kB      -0.04675    -0.04354    -0.05636     0.00042    -0.00094     0.00610
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.     0.008      -0.042      -0.043      -0.008      -0.005       0.034

 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
 -----------------------------------------------------------------------------------------------
   0.884E+01 -.137E+01 -.184E+02   -.110E+02 0.170E+01 0.230E+02   0.218E+01 -.337E+00 -.455E+01   0.222E-04 -.316E-05 -.354E-04
   -.884E+01 0.137E+01 0.184E+02   0.110E+02 -.170E+01 -.230E+02   -.218E+01 0.337E+00 0.455E+01   -.222E-04 0.316E-05 0.354E-04
 -----------------------------------------------------------------------------------------------
   0.211E-09 -.453E-10 -.402E-09   0.000E+00 0.000E+00 0.000E+00   0.318E-10 -.170E-10 -.375E-10   -.150E-09 0.406E-10 0.298E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.83821      5.02497      5.33738         0.001139     -0.000304     -0.002820
      5.16179      4.97503      4.66262        -0.001139      0.000304      0.002820
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244337 eV

  energy  without entropy=       -6.77244337  energy(sigma->0) =       -6.77244337
 d Force =-0.3064818E-05[-0.299E-05,-0.314E-05]  d Energy =-0.3756692E-05 0.692E-06
 d Force =-0.6645489E-05[ 0.356E-02,-0.358E-02]  d Ewald  =-0.6656499E-05 0.110E-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  =        -6.772443  see above
  kinetic energy EKIN   =         0.019166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.41 K)
  nose potential ES     =        -0.069581
  nose kinetic   EPS    =         0.051888
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770970 eV

  maximum distance moved by ions :      0.64E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.651 BETA=-0.678
    WAVPRE:  cpu time      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1369: real time      1.1385


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0682
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0303: real time      0.0303
       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      0.3473: real time      0.3474

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3203043E-05  (-0.4333401E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11734E-04    rms(broyden)= 0.11609E-04
  rms(prec ) = 0.29448E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542209
  -Hartree energ DENC   =       -27.44108868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252922
  PAW double counting   =        23.34382669      -23.39521540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244001 eV

  energy without entropy =       -6.77244001  energy(sigma->0) =       -6.77244001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   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
    --------------------------------------------
      LOOP:  cpu time      0.1248: real time      0.1249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3496660E-06  (-0.1749044E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542209
  -Hartree energ DENC   =       -27.44114625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253731
  PAW double counting   =        23.34400344      -23.39539268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244036 eV

  energy without entropy =       -6.77244036  energy(sigma->0) =       -6.77244036


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3847     alpha+bet : -0.0552

 val. band max:      -10.3057753505   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723908937   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1333844568
 Fermi energy:       -10.2278661719

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1724      0.00000
      3       0.3786      0.00000
      4       0.9519      0.00000
      5       0.9587      0.00000
      6       1.3538      0.00000
      7       1.3609      0.00000
      8       1.3832      0.00000
      9       1.9170      0.00000
     10       2.2545      0.00000
     11       2.2723      0.00000
     12       2.7087      0.00000
     13       2.7152      0.00000
     14       2.7468      0.00000
     15       2.8402      0.00000
     16       2.8620      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.016  -0.008
  0.001   0.001  -0.339   0.001  -0.001
  0.008   0.016   0.001  -0.322  -0.008
 -0.004  -0.008  -0.001  -0.008  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.024  -0.338   0.155
 -0.410   0.058   0.003   0.048  -0.022
 -0.024   0.003   0.000   0.003  -0.001
 -0.338   0.048   0.003   0.039  -0.018
  0.155  -0.022  -0.001  -0.018   0.008


------------------------ 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      0.0131: 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      0.0972: 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       0.60220    -2.65287    13.09609    -0.51238     1.11628    -7.22953
  Hartree     8.78592     8.40418    10.25115    -0.05901     0.12856    -0.83260
  E(xc)      -5.94033    -5.97755    -5.79746    -0.00589     0.01283    -0.08308
  Local     -17.88143   -15.57961   -26.71616     0.36022    -0.78479     5.08260
  n-local    -5.52104    -5.36059    -6.13638     0.02535    -0.05526     0.35787
  augment     0.26548     0.27753     0.21925     0.00190    -0.00415     0.02687
  Kinetic    19.65051    20.85211    15.03851     0.19004    -0.41405     2.68160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02895    -0.02705    -0.03526     0.00024    -0.00058     0.00375
  in kB      -0.04639    -0.04334    -0.05649     0.00039    -0.00093     0.00600
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.004      -0.042      -0.047      -0.006      -0.004       0.027

 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
 -----------------------------------------------------------------------------------------------
   0.853E+01 -.132E+01 -.186E+02   -.106E+02 0.164E+01 0.232E+02   0.211E+01 -.325E+00 -.459E+01   -.307E-05 0.959E-06 0.268E-04
   -.853E+01 0.132E+01 0.186E+02   0.106E+02 -.164E+01 -.232E+02   -.211E+01 0.325E+00 0.459E+01   0.307E-05 -.959E-06 -.268E-04
 -----------------------------------------------------------------------------------------------
   -.157E-09 0.194E-10 0.309E-09   0.000E+00 0.000E+00 0.000E+00   -.222E-10 0.288E-10 0.291E-10   0.133E-09 -.147E-10 -.230E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84389      5.02410      5.34011         0.001186     -0.000307     -0.002884
      5.15611      4.97590      4.65989        -0.001186      0.000307      0.002884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244036 eV

  energy  without entropy=       -6.77244036  energy(sigma->0) =       -6.77244036
 d Force =-0.1829380E-05[-0.173E-05,-0.192E-05]  d Energy =-0.3018021E-05 0.119E-05
 d Force =-0.5998026E-05[ 0.275E-02,-0.276E-02]  d Ewald  =-0.5998830E-05 0.804E-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  =        -6.772440  see above
  kinetic energy EKIN   =         0.014856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  172.40 K)
  nose potential ES     =        -0.063013
  nose kinetic   EPS    =         0.049584
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771013 eV

  maximum distance moved by ions :      0.56E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.658 BETA=-0.683
    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      1.1367: real time      1.1380


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3504: real time      0.3505

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7568954E-06  (-0.2405746E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.16219E-04    rms(broyden)= 0.16182E-04
  rms(prec ) = 0.21816E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542743
  -Hartree energ DENC   =       -27.44139241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257077
  PAW double counting   =        23.34591672      -23.39730838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244076 eV

  energy without entropy =       -6.77244076  energy(sigma->0) =       -6.77244076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1253: real time      0.1254

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8877301E-07  (-0.2148042E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04542743
  -Hartree energ DENC   =       -27.44130481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255800
  PAW double counting   =        23.34564085      -23.39703166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141710
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244085 eV

  energy without entropy =       -6.77244085  energy(sigma->0) =       -6.77244085


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3793     alpha+bet : -0.0552

 val. band max:      -10.3057085492   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670510560   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1386574932
 Fermi energy:       -10.2277455452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1671      0.00000
      3       0.3803      0.00000
      4       0.9540      0.00000
      5       0.9573      0.00000
      6       1.3621      0.00000
      7       1.3677      0.00000
      8       1.3870      0.00000
      9       1.9248      0.00000
     10       2.2609      0.00000
     11       2.2792      0.00000
     12       2.7131      0.00000
     13       2.7182      0.00000
     14       2.7454      0.00000
     15       2.8509      0.00000
     16       2.8711      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.017  -0.007
  0.001   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.322  -0.007
 -0.004  -0.007  -0.000  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.023  -0.340   0.150
 -0.410   0.058   0.003   0.048  -0.021
 -0.023   0.003   0.000   0.003  -0.001
 -0.340   0.048   0.003   0.040  -0.018
  0.150  -0.021  -0.001  -0.018   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1357: real time      0.1357
    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      0.0118: 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       0.39006    -2.65788    13.31324    -0.47993     1.08790    -7.04361
  Hartree     8.76102     8.40357    10.27659    -0.05527     0.12529    -0.81118
  E(xc)      -5.94279    -5.97764    -5.79500    -0.00551     0.01250    -0.08094
  Local     -17.73140   -15.57605   -26.86968     0.33740    -0.76483     4.95188
  n-local    -5.51058    -5.36034    -6.14706     0.02375    -0.05386     0.34867
  augment     0.26627     0.27755     0.21845     0.00178    -0.00404     0.02618
  Kinetic    19.72875    20.85389    14.95830     0.17800    -0.40352     2.61262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02893    -0.02714    -0.03541     0.00022    -0.00056     0.00363
  in kB      -0.04635    -0.04348    -0.05673     0.00035    -0.00090     0.00581
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.03 kB
  Total+kin.    -0.013      -0.043      -0.050      -0.005      -0.003       0.021

 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
 -----------------------------------------------------------------------------------------------
   0.826E+01 -.128E+01 -.187E+02   -.103E+02 0.159E+01 0.233E+02   0.204E+01 -.315E+00 -.462E+01   0.105E-04 -.142E-05 -.242E-04
   -.826E+01 0.128E+01 0.187E+02   0.103E+02 -.159E+01 -.233E+02   -.204E+01 0.315E+00 0.462E+01   -.105E-04 0.142E-05 0.242E-04
 -----------------------------------------------------------------------------------------------
   0.313E-09 -.320E-10 -.639E-09   0.000E+00 0.000E+00 0.000E+00   0.435E-10 0.327E-12 -.756E-10   -.271E-09 0.278E-10 0.467E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.84894      5.02333      5.34244         0.001174     -0.000302     -0.002849
      5.15106      4.97667      4.65756        -0.001174      0.000302      0.002849
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244085 eV

  energy  without entropy=       -6.77244085  energy(sigma->0) =       -6.77244085
 d Force =-0.9511369E-06[-0.934E-06,-0.968E-06]  d Energy = 0.4960023E-06-0.145E-05
 d Force =-0.5337671E-05[ 0.214E-02,-0.215E-02]  d Ewald  =-0.5338230E-05 0.559E-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  =        -6.772441  see above
  kinetic energy EKIN   =         0.011596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  134.57 K)
  nose potential ES     =        -0.056624
  nose kinetic   EPS    =         0.046420
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771049 eV

  maximum distance moved by ions :      0.50E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.667 BETA=-0.690
    WAVPRE:  cpu time      0.0838: real time      0.0838
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1396: real time      1.1410


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0303: real time      0.0303
       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      0.3483: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2676712E-06  (-0.1527835E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11653E-04    rms(broyden)= 0.11630E-04
  rms(prec ) = 0.16093E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543213
  -Hartree energ DENC   =       -27.44108816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252595
  PAW double counting   =        23.34611462      -23.39750312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160834
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244049 eV

  energy without entropy =       -6.77244049  energy(sigma->0) =       -6.77244049


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0489: real time      0.0489
     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) :-0.7237299E-07  (-0.2646274E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543213
  -Hartree energ DENC   =       -27.44114883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253487
  PAW double counting   =        23.34630164      -23.39769077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244057 eV

  energy without entropy =       -6.77244057  energy(sigma->0) =       -6.77244057


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.3057780198   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650977828   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1406802370
 Fermi energy:       -10.2277512178

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1651      0.00000
      3       0.3815      0.00000
      4       0.9548      0.00000
      5       0.9576      0.00000
      6       1.3494      0.00000
      7       1.3821      0.00000
      8       1.3912      0.00000
      9       1.9119      0.00000
     10       2.2796      0.00000
     11       2.2831      0.00000
     12       2.7134      0.00000
     13       2.7183      0.00000
     14       2.7484      0.00000
     15       2.8447      0.00000
     16       2.8819      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
 -2.342  -4.036   0.001   0.008  -0.004
 -4.036  -6.870   0.001   0.017  -0.007
  0.001   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.322  -0.007
 -0.004  -0.007  -0.000  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.022  -0.342   0.145
 -0.410   0.058   0.003   0.048  -0.021
 -0.022   0.003   0.000   0.003  -0.001
 -0.342   0.048   0.003   0.040  -0.017
  0.145  -0.021  -0.001  -0.017   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    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      0.0116: 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       0.20692    -2.66221    13.50072    -0.45190     1.06195    -6.87373
  Hartree     8.73956     8.40308    10.29860    -0.05205     0.12230    -0.79162
  E(xc)      -5.94485    -5.97766    -5.79283    -0.00519     0.01220    -0.07899
  Local     -17.60192   -15.57301   -27.00229     0.31770    -0.74659     4.83247
  n-local    -5.50157    -5.36014    -6.15632     0.02236    -0.05257     0.34027
  augment     0.26695     0.27758     0.21776     0.00167    -0.00395     0.02555
  Kinetic    19.79641    20.85556    14.88917     0.16761    -0.39390     2.54962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02875    -0.02704    -0.03545     0.00020    -0.00055     0.00357
  in kB      -0.04606    -0.04332    -0.05679     0.00033    -0.00089     0.00572
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.019      -0.043      -0.052      -0.004      -0.003       0.018

 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
 -----------------------------------------------------------------------------------------------
   0.801E+01 -.124E+01 -.188E+02   -.999E+01 0.154E+01 0.235E+02   0.198E+01 -.306E+00 -.465E+01   -.992E-05 0.142E-05 0.182E-04
   -.801E+01 0.124E+01 0.188E+02   0.999E+01 -.154E+01 -.235E+02   -.198E+01 0.306E+00 0.465E+01   0.992E-05 -.142E-05 -.182E-04
 -----------------------------------------------------------------------------------------------
   -.286E-09 0.421E-10 0.633E-09   0.000E+00 0.000E+00 0.000E+00   -.269E-09 0.150E-09 -.530E-09   0.235E-09 -.325E-10 -.478E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85344      5.02264      5.34443         0.001211     -0.000303     -0.002898
      5.14656      4.97736      4.65557        -0.001211      0.000303      0.002898
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244057 eV

  energy  without entropy=       -6.77244057  energy(sigma->0) =       -6.77244057
 d Force =-0.3242980E-06[-0.255E-06,-0.393E-06]  d Energy =-0.2840712E-06-0.402E-07
 d Force =-0.4698923E-05[ 0.168E-02,-0.169E-02]  d Ewald  =-0.4699305E-05 0.382E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1384: 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  =        -6.772441  see above
  kinetic energy EKIN   =         0.009134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  105.99 K)
  nose potential ES     =        -0.050469
  nose kinetic   EPS    =         0.042701
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771075 eV

  maximum distance moved by ions :      0.44E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.679 BETA=-0.699
    WAVPRE:  cpu time      0.0868: real time      0.0868
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0099: real time      0.0099
     LOOP+:  cpu time      1.1418: real time      1.1436


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3509: real time      0.3510

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7716010E-06  (-0.1409550E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.82960E-05    rms(broyden)= 0.82750E-05
  rms(prec ) = 0.20594E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543638
  -Hartree energ DENC   =       -27.44130427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255821
  PAW double counting   =        23.34781466      -23.39920550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61142563
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243972 eV

  energy without entropy =       -6.77243972  energy(sigma->0) =       -6.77243972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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) :-0.1982602E-06  (-0.4578986E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04543638
  -Hartree energ DENC   =       -27.44126624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255253
  PAW double counting   =        23.34770017      -23.39909061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243992 eV

  energy without entropy =       -6.77243992  energy(sigma->0) =       -6.77243992


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5942       2 -41.5942
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3818     alpha+bet : -0.0552

 val. band max:      -10.3057292862   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690244476   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1367048386
 Fermi energy:       -10.2277295918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1690      0.00000
      3       0.3813      0.00000
      4       0.9531      0.00000
      5       0.9571      0.00000
      6       1.3403      0.00000
      7       1.3773      0.00000
      8       1.3912      0.00000
      9       1.8991      0.00000
     10       2.2781      0.00000
     11       2.2839      0.00000
     12       2.7101      0.00000
     13       2.7159      0.00000
     14       2.7489      0.00000
     15       2.8326      0.00000
     16       2.8773      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
 -2.342  -4.036   0.001   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.007
  0.001   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.322  -0.007
 -0.003  -0.007  -0.000  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.022  -0.344   0.141
 -0.410   0.058   0.003   0.049  -0.020
 -0.022   0.003   0.000   0.003  -0.001
 -0.344   0.049   0.003   0.041  -0.017
  0.141  -0.020  -0.001  -0.017   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1406: real time      0.1406
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0134: real time      0.0134
    STRESS:  cpu time      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0118: real time      0.0118
    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       0.04776    -2.66597    13.66364    -0.42754     1.03823    -6.71850
  Hartree     8.72089     8.40263    10.31768    -0.04924     0.11957    -0.77374
  E(xc)      -5.94669    -5.97772    -5.79099    -0.00491     0.01193    -0.07721
  Local     -17.48937   -15.57034   -27.11747     0.30057    -0.72991     4.72333
  n-local    -5.49372    -5.35995    -6.16433     0.02115    -0.05140     0.33258
  augment     0.26756     0.27759     0.21717     0.00158    -0.00386     0.02498
  Kinetic    19.85511    20.85690    14.82899     0.15857    -0.38510     2.49204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02872    -0.02710    -0.03555     0.00019    -0.00054     0.00349
  in kB      -0.04602    -0.04343    -0.05696     0.00030    -0.00087     0.00558
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.025      -0.043      -0.053      -0.003      -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
 -----------------------------------------------------------------------------------------------
   0.779E+01 -.120E+01 -.189E+02   -.971E+01 0.150E+01 0.236E+02   0.192E+01 -.297E+00 -.467E+01   0.453E-05 -.103E-05 -.180E-04
   -.779E+01 0.120E+01 0.189E+02   0.971E+01 -.150E+01 -.236E+02   -.192E+01 0.297E+00 0.467E+01   -.453E-05 0.103E-05 0.180E-04
 -----------------------------------------------------------------------------------------------
   0.268E-09 -.457E-10 -.659E-09   0.000E+00 0.000E+00 0.000E+00   0.211E-10 -.794E-11 -.663E-10   -.208E-09 0.334E-10 0.505E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.85746      5.02203      5.34615         0.001193     -0.000294     -0.002868
      5.14254      4.97797      4.65385        -0.001193      0.000294      0.002868
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243992 eV

  energy  without entropy=       -6.77243992  energy(sigma->0) =       -6.77243992
 d Force = 0.9515915E-07[ 0.685E-07, 0.122E-06]  d Energy =-0.6457138E-06 0.741E-06
 d Force =-0.4243469E-05[ 0.133E-02,-0.134E-02]  d Ewald  =-0.4243746E-05 0.277E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1392: 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  =        -6.772440  see above
  kinetic energy EKIN   =         0.007271
  kin. lattice  EKIN_LAT=         0.000000  (temperature   84.38 K)
  nose potential ES     =        -0.044589
  nose kinetic   EPS    =         0.038663
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771094 eV

  maximum distance moved by ions :      0.40E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.693 BETA=-0.711
    WAVPRE:  cpu time      0.0869: real time      0.0869
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1501: real time      1.1517


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0699
    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      0.1081: real time      0.1082
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3484

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1174296E-05  (-0.1384531E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.13074E-04    rms(broyden)= 0.13067E-04
  rms(prec ) = 0.17706E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544011
  -Hartree energ DENC   =       -27.44105996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252215
  PAW double counting   =        23.34815064      -23.39953893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244090 eV

  energy without entropy =       -6.77244090  energy(sigma->0) =       -6.77244090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0355: real time      0.0355
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1353: real time      0.1354

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6595808E-07  (-0.6488321E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544011
  -Hartree energ DENC   =       -27.44112841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253203
  PAW double counting   =        23.34835188      -23.39974091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158210
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244096 eV

  energy without entropy =       -6.77244096  energy(sigma->0) =       -6.77244096


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.3057910483   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653617302   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1404293181
 Fermi energy:       -10.2277674125

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1654      0.00000
      3       0.3805      0.00000
      4       0.9547      0.00000
      5       0.9595      0.00000
      6       1.3466      0.00000
      7       1.3820      0.00000
      8       1.3951      0.00000
      9       1.9057      0.00000
     10       2.2850      0.00000
     11       2.2883      0.00000
     12       2.7101      0.00000
     13       2.7165      0.00000
     14       2.7531      0.00000
     15       2.8395      0.00000
     16       2.8813      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
 -2.342  -4.036   0.001   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.007
  0.001   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.322  -0.007
 -0.003  -0.007  -0.000  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.021  -0.345   0.138
 -0.410   0.058   0.003   0.049  -0.019
 -0.021   0.003   0.000   0.003  -0.001
 -0.345   0.049   0.003   0.041  -0.016
  0.138  -0.019  -0.001  -0.016   0.007


------------------------ 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      0.0832: real time      0.0832
    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      -0.09156    -2.66927    13.80626    -0.40620     1.01650    -6.57641
  Hartree     8.70456     8.40226    10.33443    -0.04678     0.11707    -0.75738
  E(xc)      -5.94826    -5.97774    -5.78933    -0.00467     0.01168    -0.07557
  Local     -17.39087   -15.56802   -27.21836     0.28557    -0.71463     4.62345
  n-local    -5.48687    -5.35980    -6.17138     0.02010    -0.05032     0.32555
  augment     0.26809     0.27761     0.21665     0.00150    -0.00378     0.02445
  Kinetic    19.90660    20.85818    14.77638     0.15066    -0.37704     2.43934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02855    -0.02702    -0.03559     0.00018    -0.00053     0.00344
  in kB      -0.04575    -0.04329    -0.05701     0.00028    -0.00085     0.00551
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.028      -0.043      -0.054      -0.002      -0.002       0.013

 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
 -----------------------------------------------------------------------------------------------
   0.759E+01 -.117E+01 -.190E+02   -.947E+01 0.146E+01 0.237E+02   0.187E+01 -.290E+00 -.469E+01   -.123E-04 0.177E-05 0.235E-04
   -.759E+01 0.117E+01 0.190E+02   0.947E+01 -.146E+01 -.237E+02   -.187E+01 0.290E+00 0.469E+01   0.123E-04 -.177E-05 -.235E-04
 -----------------------------------------------------------------------------------------------
   -.581E-09 0.104E-09 0.150E-08   0.000E+00 0.000E+00 0.000E+00   -.363E-10 0.854E-10 0.134E-09   0.449E-09 -.756E-10 -.110E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86108      5.02147      5.34766         0.001181     -0.000285     -0.002913
      5.13892      4.97853      4.65234        -0.001181      0.000285      0.002913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244096 eV

  energy  without entropy=       -6.77244096  energy(sigma->0) =       -6.77244096
 d Force = 0.2220802E-06[ 0.107E-06, 0.337E-06]  d Energy = 0.1041994E-05-0.820E-06
 d Force =-0.3735428E-05[ 0.106E-02,-0.107E-02]  d Ewald  =-0.3735617E-05 0.189E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772441  see above
  kinetic energy EKIN   =         0.005858
  kin. lattice  EKIN_LAT=         0.000000  (temperature   67.98 K)
  nose potential ES     =        -0.039014
  nose kinetic   EPS    =         0.034487
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771110 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      0.0946: real time      0.0946
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0106: real time      0.0107
     LOOP+:  cpu time      1.1615: real time      1.1631


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0686
    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      0.1021: real time      0.1021
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3414: real time      0.3416

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5413731E-05  (-0.5377602E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.92045E-03    rms(broyden)= 0.91402E-03
  rms(prec ) = 0.10249E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544353
  -Hartree energ DENC   =       -27.44124919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255136
  PAW double counting   =        23.34865820      -23.40004843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243548 eV

  energy without entropy =       -6.77243548  energy(sigma->0) =       -6.77243548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3350: real time      0.3351

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2344521E-05  (-0.1298487E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.60555E-03    rms(broyden)= 0.60486E-03
  rms(prec ) = 0.68249E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7991
  2.7991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544353
  -Hartree energ DENC   =       -27.44122617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254852
  PAW double counting   =        23.34900393      -23.40039389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150018
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243783 eV

  energy without entropy =       -6.77243783  energy(sigma->0) =       -6.77243783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0515: real time      0.0515
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0308: real time      0.0308
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3383: real time      0.3384

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1682017E-05  (-0.1183407E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.50259E-04    rms(broyden)= 0.49694E-04
  rms(prec ) = 0.76138E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8502
  1.0328  2.6676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544353
  -Hartree energ DENC   =       -27.44124700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254965
  PAW double counting   =        23.34963337      -23.40102346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148203
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243951 eV

  energy without entropy =       -6.77243951  energy(sigma->0) =       -6.77243951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0514: real time      0.0515
    SETDIJ:  cpu time      0.0483: real time      0.0484
     EDDAV:  cpu time      0.0267: real time      0.0267
       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) :-0.4432911E-06  (-0.9431282E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544353
  -Hartree energ DENC   =       -27.44123899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254825
  PAW double counting   =        23.34956624      -23.40095627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243995 eV

  energy without entropy =       -6.77243995  energy(sigma->0) =       -6.77243995


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3733     alpha+bet : -0.0552

 val. band max:      -10.3057445772   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1620731092   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1436714680
 Fermi energy:       -10.2277031427

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1621      0.00000
      3       0.3836      0.00000
      4       0.9533      0.00000
      5       0.9562      0.00000
      6       1.3531      0.00000
      7       1.3903      0.00000
      8       1.3947      0.00000
      9       1.9342      0.00000
     10       2.2722      0.00000
     11       2.2853      0.00000
     12       2.7178      0.00000
     13       2.7207      0.00000
     14       2.7472      0.00000
     15       2.8540      0.00000
     16       2.8844      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
 -2.342  -4.036   0.001   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.007
  0.001   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.322  -0.007
 -0.003  -0.007  -0.000  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.021  -0.346   0.135
 -0.410   0.058   0.003   0.049  -0.019
 -0.021   0.003   0.000   0.002  -0.001
 -0.346   0.049   0.002   0.041  -0.016
  0.135  -0.019  -0.001  -0.016   0.006


------------------------ 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      0.0843: real time      0.0843
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.0980: 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      -0.21443    -2.67218    13.93205    -0.38738     0.99653    -6.44596
  Hartree     8.69012     8.40191    10.34920    -0.04461     0.11476    -0.74233
  E(xc)      -5.94968    -5.97779    -5.78791    -0.00445     0.01145    -0.07407
  Local     -17.30393   -15.56595   -27.30732     0.27234    -0.70059     4.53170
  n-local    -5.48082    -5.35965    -6.17756     0.01916    -0.04933     0.31910
  augment     0.26857     0.27763     0.21620     0.00143    -0.00371     0.02397
  Kinetic    19.95202    20.85922    14.72983     0.14366    -0.36962     2.39086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02842    -0.02707    -0.03577     0.00015    -0.00051     0.00326
  in kB      -0.04554    -0.04337    -0.05731     0.00024    -0.00081     0.00522
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.031      -0.043      -0.055      -0.002      -0.002       0.011

 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
 -----------------------------------------------------------------------------------------------
   0.742E+01 -.115E+01 -.191E+02   -.924E+01 0.143E+01 0.238E+02   0.183E+01 -.283E+00 -.471E+01   -.187E-04 0.299E-05 -.761E-05
   -.742E+01 0.115E+01 0.191E+02   0.924E+01 -.143E+01 -.238E+02   -.183E+01 0.283E+00 0.471E+01   0.187E-04 -.299E-05 0.761E-05
 -----------------------------------------------------------------------------------------------
   -.358E-10 0.573E-11 0.881E-10   0.000E+00 0.000E+00 0.000E+00   -.429E-11 0.119E-10 0.235E-11   0.289E-10 -.457E-11 -.658E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86435      5.02097      5.34898         0.001120     -0.000268     -0.002898
      5.13565      4.97903      4.65102        -0.001120      0.000268      0.002898
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243995 eV

  energy  without entropy=       -6.77243995  energy(sigma->0) =       -6.77243995
 d Force = 0.1340937E-06[-0.538E-07, 0.322E-06]  d Energy =-0.1009861E-05 0.114E-05
 d Force =-0.3420495E-05[ 0.861E-03,-0.868E-03]  d Ewald  =-0.3420642E-05 0.147E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772440  see above
  kinetic energy EKIN   =         0.004780
  kin. lattice  EKIN_LAT=         0.000000  (temperature   55.47 K)
  nose potential ES     =        -0.033767
  nose kinetic   EPS    =         0.030308
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771119 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      0.0859: real time      0.0859
    FEWALD:  cpu time      0.0009: real time      0.0011
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.8169: real time      1.8188


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    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
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      0.3484: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4054949E-05  (-0.4418773E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.82784E-03    rms(broyden)= 0.82197E-03
  rms(prec ) = 0.92329E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544662
  -Hartree energ DENC   =       -27.44123172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254854
  PAW double counting   =        23.34948053      -23.40087050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149536
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243546 eV

  energy without entropy =       -6.77243546  energy(sigma->0) =       -6.77243546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   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
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3320

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1505939E-05  (-0.1128815E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.54788E-03    rms(broyden)= 0.54724E-03
  rms(prec ) = 0.61941E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8021
  2.8021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544662
  -Hartree energ DENC   =       -27.44114140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253579
  PAW double counting   =        23.34977671      -23.40116599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157512
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243696 eV

  energy without entropy =       -6.77243696  energy(sigma->0) =       -6.77243696


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0521
    SETDIJ:  cpu time      0.0486: real time      0.0487
     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      0.1091
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3380: real time      0.3384

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1574042E-05  (-0.8894993E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.46323E-04    rms(broyden)= 0.45808E-04
  rms(prec ) = 0.74535E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8485
  1.0288  2.6683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544662
  -Hartree energ DENC   =       -27.44124719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255006
  PAW double counting   =        23.35048685      -23.40187701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148430
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243854 eV

  energy without entropy =       -6.77243854  energy(sigma->0) =       -6.77243854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0484: real time      0.0484
     EDDAV:  cpu time      0.0266: real time      0.0266
       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) :-0.5588115E-06  (-0.7760228E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544662
  -Hartree energ DENC   =       -27.44123982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254876
  PAW double counting   =        23.35040556      -23.40179563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149101
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243909 eV

  energy without entropy =       -6.77243909  energy(sigma->0) =       -6.77243909


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3779     alpha+bet : -0.0552

 val. band max:      -10.3057455067   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663394890   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1394060176
 Fermi energy:       -10.2277765157

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1663      0.00000
      3       0.3833      0.00000
      4       0.9522      0.00000
      5       0.9545      0.00000
      6       1.3528      0.00000
      7       1.3809      0.00000
      8       1.3879      0.00000
      9       1.9334      0.00000
     10       2.2603      0.00000
     11       2.2790      0.00000
     12       2.7159      0.00000
     13       2.7187      0.00000
     14       2.7455      0.00000
     15       2.8522      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
 -2.342  -4.036   0.000   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.321  -0.007
 -0.003  -0.006  -0.000  -0.007  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.020  -0.347   0.132
 -0.410   0.058   0.003   0.049  -0.019
 -0.020   0.003   0.000   0.002  -0.001
 -0.347   0.049   0.002   0.042  -0.016
  0.132  -0.019  -0.001  -0.016   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1408: real time      0.1408
    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      0.0115: real time      0.0115
    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      -0.32367    -2.67477    14.04388    -0.37064     0.97811    -6.32571
  Hartree     8.67731     8.40161    10.36232    -0.04268     0.11264    -0.72848
  E(xc)      -5.95093    -5.97782    -5.78664    -0.00426     0.01124    -0.07269
  Local     -17.22670   -15.56412   -27.38640     0.26057    -0.68764     4.44716
  n-local    -5.47544    -5.35952    -6.18308     0.01834    -0.04842     0.31315
  augment     0.26898     0.27764     0.21580     0.00137    -0.00364     0.02352
  Kinetic    19.99234    20.86018    14.68855     0.13745    -0.36278     2.34626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02836    -0.02707    -0.03582     0.00014    -0.00050     0.00320
  in kB      -0.04543    -0.04337    -0.05739     0.00023    -0.00080     0.00513
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.034      -0.043      -0.056      -0.002      -0.002       0.010

 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
 -----------------------------------------------------------------------------------------------
   0.725E+01 -.112E+01 -.191E+02   -.904E+01 0.140E+01 0.239E+02   0.179E+01 -.277E+00 -.472E+01   -.143E-04 0.248E-05 -.334E-05
   -.725E+01 0.112E+01 0.191E+02   0.904E+01 -.140E+01 -.239E+02   -.179E+01 0.277E+00 0.472E+01   0.143E-04 -.248E-05 0.334E-05
 -----------------------------------------------------------------------------------------------
   0.121E-12 -.504E-12 -.347E-11   0.000E+00 0.000E+00 0.000E+00   0.182E-11 0.657E-11 -.491E-11   0.584E-12 0.401E-12 0.340E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.86732      5.02051      5.35014         0.001075     -0.000256     -0.002907
      5.13268      4.97949      4.64986        -0.001075      0.000256      0.002907
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243909 eV

  energy  without entropy=       -6.77243909  energy(sigma->0) =       -6.77243909
 d Force =-0.1617605E-07[-0.166E-06, 0.134E-06]  d Energy =-0.8594473E-06 0.843E-06
 d Force =-0.3086704E-05[ 0.707E-03,-0.714E-03]  d Ewald  =-0.3086810E-05 0.106E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772439  see above
  kinetic energy EKIN   =         0.003953
  kin. lattice  EKIN_LAT=         0.000000  (temperature   45.87 K)
  nose potential ES     =        -0.028867
  nose kinetic   EPS    =         0.026227
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771126 eV

  maximum distance moved by ions :      0.29E-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      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.8134: real time      1.8160


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    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      0.1029: real time      0.1030
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3428

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2714210E-05  (-0.3680776E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.75631E-03    rms(broyden)= 0.75095E-03
  rms(prec ) = 0.84379E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544937
  -Hartree energ DENC   =       -27.44123732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254925
  PAW double counting   =        23.35029046      -23.40168045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243582 eV

  energy without entropy =       -6.77243582  energy(sigma->0) =       -6.77243582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0500: real time      0.0501
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0262: 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      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      0.3261: real time      0.3262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1215870E-05  (-0.9215212E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.49971E-03    rms(broyden)= 0.49912E-03
  rms(prec ) = 0.56478E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7991
  2.7991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544937
  -Hartree energ DENC   =       -27.44119373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254248
  PAW double counting   =        23.35067897      -23.40206852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153204
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243704 eV

  energy without entropy =       -6.77243704  energy(sigma->0) =       -6.77243704


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3259: real time      0.3261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1516822E-05  (-0.7346977E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.42014E-04    rms(broyden)= 0.41545E-04
  rms(prec ) = 0.69020E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  1.0281  2.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544937
  -Hartree energ DENC   =       -27.44123340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254795
  PAW double counting   =        23.35116370      -23.40255375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243855 eV

  energy without entropy =       -6.77243855  energy(sigma->0) =       -6.77243855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    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      0.0264
       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) :-0.5132719E-06  (-0.6202541E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04544937
  -Hartree energ DENC   =       -27.44123488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254792
  PAW double counting   =        23.35111269      -23.40250272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243907 eV

  energy without entropy =       -6.77243907  energy(sigma->0) =       -6.77243907


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.3057489310   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672727013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384762297
 Fermi energy:       -10.2277908082

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1673      0.00000
      3       0.3830      0.00000
      4       0.9523      0.00000
      5       0.9542      0.00000
      6       1.3525      0.00000
      7       1.3782      0.00000
      8       1.3873      0.00000
      9       1.9322      0.00000
     10       2.2586      0.00000
     11       2.2780      0.00000
     12       2.7158      0.00000
     13       2.7184      0.00000
     14       2.7445      0.00000
     15       2.8508      0.00000
     16       2.8703      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
 -2.342  -4.036   0.000   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.020  -0.349   0.129
 -0.410   0.058   0.003   0.049  -0.018
 -0.020   0.003   0.000   0.002  -0.001
 -0.349   0.049   0.002   0.042  -0.015
  0.129  -0.018  -0.001  -0.015   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1363
    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      0.0117: real time      0.0117
    MIXING:  cpu time      0.0981: 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      -0.42154    -2.67709    14.14408    -0.35563     0.96104    -6.21433
  Hartree     8.66583     8.40133    10.37407    -0.04096     0.11068    -0.71565
  E(xc)      -5.95205    -5.97785    -5.78549    -0.00409     0.01104    -0.07141
  Local     -17.15749   -15.56248   -27.45726     0.25002    -0.67564     4.36886
  n-local    -5.47062    -5.35941    -6.18801     0.01759    -0.04758     0.30763
  augment     0.26935     0.27765     0.21543     0.00131    -0.00357     0.02310
  Kinetic    20.02847    20.86104    14.65157     0.13189    -0.35645     2.30495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02830    -0.02707    -0.03586     0.00014    -0.00049     0.00315
  in kB      -0.04535    -0.04336    -0.05745     0.00022    -0.00078     0.00505
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.035      -0.043      -0.056      -0.001      -0.001       0.009

 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
 -----------------------------------------------------------------------------------------------
   0.710E+01 -.110E+01 -.192E+02   -.886E+01 0.137E+01 0.239E+02   0.175E+01 -.271E+00 -.474E+01   -.133E-04 0.235E-05 -.366E-06
   -.710E+01 0.110E+01 0.192E+02   0.886E+01 -.137E+01 -.239E+02   -.175E+01 0.271E+00 0.474E+01   0.133E-04 -.235E-05 0.366E-06
 -----------------------------------------------------------------------------------------------
   0.126E-11 -.156E-12 -.373E-11   0.000E+00 0.000E+00 0.000E+00   -.770E-11 -.331E-11 -.104E-10   -.953E-12 0.117E-12 0.297E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87005      5.02010      5.35119         0.001028     -0.000244     -0.002919
      5.12995      4.97990      4.64881        -0.001028      0.000244      0.002919
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243907 eV

  energy  without entropy=       -6.77243907  energy(sigma->0) =       -6.77243907
 d Force =-0.1461988E-06[-0.292E-06,-0.564E-09]  d Energy =-0.2705718E-07-0.119E-06
 d Force =-0.2750055E-05[ 0.589E-03,-0.594E-03]  d Ewald  =-0.2750137E-05 0.823E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1380: real time      0.1380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772439  see above
  kinetic energy EKIN   =         0.003314
  kin. lattice  EKIN_LAT=         0.000000  (temperature   38.46 K)
  nose potential ES     =        -0.024327
  nose kinetic   EPS    =         0.022319
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771132 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      0.0833: 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      1.7847: real time      1.7865


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1048: real time      0.1048
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3442: real time      0.3443

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2219429E-05  (-0.3109472E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.69575E-03    rms(broyden)= 0.69082E-03
  rms(prec ) = 0.77600E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545194
  -Hartree energ DENC   =       -27.44124119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254942
  PAW double counting   =        23.35102796      -23.40241800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149290
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243633 eV

  energy without entropy =       -6.77243633  energy(sigma->0) =       -6.77243633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1253: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9746664E-06  (-0.7651838E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545194
  -Hartree energ DENC   =       -27.44120091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254297
  PAW double counting   =        23.35137292      -23.40276252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243731 eV

  energy without entropy =       -6.77243731  energy(sigma->0) =       -6.77243731


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.3057640638   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671614524   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1386026113
 Fermi energy:       -10.2278101191

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1672      0.00000
      3       0.3826      0.00000
      4       0.9529      0.00000
      5       0.9544      0.00000
      6       1.3537      0.00000
      7       1.3770      0.00000
      8       1.3874      0.00000
      9       1.9314      0.00000
     10       2.2596      0.00000
     11       2.2786      0.00000
     12       2.7162      0.00000
     13       2.7188      0.00000
     14       2.7438      0.00000
     15       2.8508      0.00000
     16       2.8696      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
 -2.342  -4.036   0.000   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.020  -0.350   0.126
 -0.410   0.058   0.003   0.049  -0.018
 -0.020   0.003   0.000   0.002  -0.001
 -0.350   0.049   0.002   0.042  -0.015
  0.126  -0.018  -0.001  -0.015   0.005


------------------------ 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      0.0839: real time      0.0839
    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      -0.50996    -2.67919    14.23460    -0.34207     0.94513    -6.11060
  Hartree     8.65535     8.40108    10.38480    -0.03938     0.10882    -0.70359
  E(xc)      -5.95323    -5.97786    -5.78427    -0.00390     0.01083    -0.07001
  Local     -17.09479   -15.56099   -27.52146     0.24046    -0.66442     4.29573
  n-local    -5.46623    -5.35931    -6.19250     0.01692    -0.04679     0.30247
  augment     0.26968     0.27766     0.21510     0.00127    -0.00351     0.02271
  Kinetic    20.06150    20.86184    14.61774     0.12680    -0.35047     2.26603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02794    -0.02703    -0.03625     0.00008    -0.00041     0.00273
  in kB      -0.04476    -0.04331    -0.05808     0.00013    -0.00066     0.00438
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.036      -0.043      -0.057      -0.001      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.697E+01 -.108E+01 -.192E+02   -.868E+01 0.134E+01 0.240E+02   0.172E+01 -.266E+00 -.475E+01   -.125E-03 0.186E-04 -.341E-04
   -.697E+01 0.108E+01 0.192E+02   0.868E+01 -.134E+01 -.240E+02   -.172E+01 0.266E+00 0.475E+01   0.125E-03 -.186E-04 0.341E-04
 -----------------------------------------------------------------------------------------------
   -.940E-11 -.745E-11 0.223E-10   0.000E+00 0.000E+00 0.000E+00   -.828E-11 -.153E-11 0.176E-10   0.761E-11 0.539E-11 -.185E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87256      5.01971      5.35213         0.000093     -0.000103     -0.003235
      5.12744      4.98029      4.64787        -0.000093      0.000103      0.003235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243731 eV

  energy  without entropy=       -6.77243731  energy(sigma->0) =       -6.77243731
 d Force =-0.2839649E-05[-0.554E-05,-0.141E-06]  d Energy =-0.1758035E-05-0.108E-05
 d Force =-0.2574776E-05[ 0.497E-03,-0.502E-03]  d Ewald  =-0.2574838E-05 0.617E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772437  see above
  kinetic energy EKIN   =         0.002817
  kin. lattice  EKIN_LAT=         0.000000  (temperature   32.69 K)
  nose potential ES     =        -0.020158
  nose kinetic   EPS    =         0.018641
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771138 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      0.0832: 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      1.1299: real time      1.1316


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3440: real time      0.3441

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1398030E-05  (-0.2679206E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.62794E-03    rms(broyden)= 0.62257E-03
  rms(prec ) = 0.71442E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545431
  -Hartree energ DENC   =       -27.44123830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254956
  PAW double counting   =        23.35179815      -23.40318821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149688
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243494 eV

  energy without entropy =       -6.77243494  energy(sigma->0) =       -6.77243494


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    SETDIJ:  cpu time      0.0486: real time      0.0486
     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      0.1034
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3303: real time      0.3304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1032018E-05  (-0.6467317E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.41518E-03    rms(broyden)= 0.41462E-03
  rms(prec ) = 0.48118E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8077
  2.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545431
  -Hartree energ DENC   =       -27.44116966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253974
  PAW double counting   =        23.35185582      -23.40324549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155710
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243597 eV

  energy without entropy =       -6.77243597  energy(sigma->0) =       -6.77243597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    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      0.1040
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1261827E-05  (-0.5765240E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.39050E-04    rms(broyden)= 0.38657E-04
  rms(prec ) = 0.69567E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8544
  1.0217  2.6870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545431
  -Hartree energ DENC   =       -27.44125833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255180
  PAW double counting   =        23.35239860      -23.40378878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148126
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243723 eV

  energy without entropy =       -6.77243723  energy(sigma->0) =       -6.77243723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    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      0.1255: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6329085E-06  (-0.6420287E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545431
  -Hartree energ DENC   =       -27.44125080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255039
  PAW double counting   =        23.35233774      -23.40372786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243786 eV

  energy without entropy =       -6.77243786  energy(sigma->0) =       -6.77243786


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3800     alpha+bet : -0.0552

 val. band max:      -10.3057440352   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682448481   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1374991871
 Fermi energy:       -10.2277916584

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1682      0.00000
      3       0.3832      0.00000
      4       0.9515      0.00000
      5       0.9538      0.00000
      6       1.3506      0.00000
      7       1.3774      0.00000
      8       1.3864      0.00000
      9       1.9320      0.00000
     10       2.2567      0.00000
     11       2.2766      0.00000
     12       2.7144      0.00000
     13       2.7173      0.00000
     14       2.7460      0.00000
     15       2.8491      0.00000
     16       2.8693      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
 -2.342  -4.036   0.000   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.019  -0.350   0.124
 -0.410   0.058   0.003   0.050  -0.018
 -0.019   0.003   0.000   0.002  -0.001
 -0.350   0.050   0.002   0.042  -0.015
  0.124  -0.018  -0.001  -0.015   0.005


------------------------ 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      0.0853: real time      0.0853
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      -0.59041    -2.68110    14.31696    -0.32973     0.93023    -6.01352
  Hartree     8.64603     8.40086    10.39434    -0.03797     0.10713    -0.69253
  E(xc)      -5.95398    -5.97789    -5.78352    -0.00379     0.01069    -0.06911
  Local     -17.03808   -15.55965   -27.57950     0.23181    -0.65398     4.22769
  n-local    -5.46230    -5.35922    -6.19653     0.01631    -0.04605     0.29770
  augment     0.26998     0.27766     0.21480     0.00122    -0.00346     0.02235
  Kinetic    20.09080    20.86252    14.58776     0.12228    -0.34503     2.23046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02822    -0.02707    -0.03594     0.00013    -0.00047     0.00304
  in kB      -0.04521    -0.04338    -0.05759     0.00021    -0.00075     0.00487
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.038      -0.043      -0.057      -0.001      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.684E+01 -.106E+01 -.193E+02   -.853E+01 0.132E+01 0.241E+02   0.169E+01 -.261E+00 -.476E+01   -.822E-05 0.156E-05 -.126E-05
   -.684E+01 0.106E+01 0.193E+02   0.853E+01 -.132E+01 -.241E+02   -.169E+01 0.261E+00 0.476E+01   0.822E-05 -.156E-05 0.126E-05
 -----------------------------------------------------------------------------------------------
   0.274E-12 0.467E-12 0.387E-12   0.000E+00 0.000E+00 0.000E+00   -.326E-11 0.237E-11 0.437E-11   -.277E-12 -.523E-12 -.154E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87489      5.01935      5.35298         0.000944     -0.000231     -0.002929
      5.12511      4.98065      4.64702        -0.000944      0.000231      0.002929
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243786 eV

  energy  without entropy=       -6.77243786  energy(sigma->0) =       -6.77243786
 d Force =-0.2727518E-05[-0.440E-06,-0.502E-05]  d Energy = 0.5540576E-06-0.328E-05
 d Force =-0.2366121E-05[ 0.425E-03,-0.430E-03]  d Ewald  =-0.2366173E-05 0.525E-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  =        -6.772438  see above
  kinetic energy EKIN   =         0.002430
  kin. lattice  EKIN_LAT=         0.000000  (temperature   28.19 K)
  nose potential ES     =        -0.016367
  nose kinetic   EPS    =         0.015232
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771144 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      0.0833: 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      1.7934: real time      1.7952


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0676
    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      0.1045: real time      0.1045
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9308465E-06  (-0.2314183E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.59957E-03    rms(broyden)= 0.59533E-03
  rms(prec ) = 0.66835E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545645
  -Hartree energ DENC   =       -27.44123724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254839
  PAW double counting   =        23.35223016      -23.40362017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150032
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243630 eV

  energy without entropy =       -6.77243630  energy(sigma->0) =       -6.77243630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    SETDIJ:  cpu time      0.0488: 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      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7520807E-06  (-0.5847509E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545645
  -Hartree energ DENC   =       -27.44120950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254404
  PAW double counting   =        23.35249649      -23.40388620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243705 eV

  energy without entropy =       -6.77243705  energy(sigma->0) =       -6.77243705


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3796     alpha+bet : -0.0552

 val. band max:      -10.3057623780   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678320437   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1379303343
 Fermi energy:       -10.2278129485

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1678      0.00000
      3       0.3825      0.00000
      4       0.9525      0.00000
      5       0.9540      0.00000
      6       1.3529      0.00000
      7       1.3760      0.00000
      8       1.3869      0.00000
      9       1.9309      0.00000
     10       2.2583      0.00000
     11       2.2778      0.00000
     12       2.7158      0.00000
     13       2.7181      0.00000
     14       2.7436      0.00000
     15       2.8498      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
 -2.342  -4.036   0.000   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.019  -0.351   0.122
 -0.410   0.058   0.003   0.050  -0.017
 -0.019   0.003   0.000   0.002  -0.001
 -0.351   0.050   0.002   0.043  -0.015
  0.122  -0.017  -0.001  -0.015   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1335: real time      0.1335
    FORLOC:  cpu time      0.0117: real time      0.0117
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0837: real time      0.0837
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      -0.66427    -2.68286    14.39258    -0.31840     0.91618    -5.92202
  Hartree     8.63728     8.40066    10.40330    -0.03666     0.10549    -0.68189
  E(xc)      -5.95497    -5.97791    -5.78249    -0.00364     0.01050    -0.06787
  Local     -16.98571   -15.55841   -27.63313     0.22382    -0.64407     4.16318
  n-local    -5.45864    -5.35913    -6.20028     0.01575    -0.04535     0.29314
  augment     0.27025     0.27767     0.21453     0.00118    -0.00340     0.02201
  Kinetic    20.11839    20.86318    14.55953     0.11803    -0.33975     2.19613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02792    -0.02705    -0.03623     0.00009    -0.00041     0.00268
  in kB      -0.04473    -0.04334    -0.05804     0.00014    -0.00066     0.00429
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.038      -0.043      -0.057      -0.001      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.672E+01 -.104E+01 -.193E+02   -.838E+01 0.130E+01 0.241E+02   0.166E+01 -.257E+00 -.477E+01   -.107E-03 0.161E-04 -.253E-04
   -.672E+01 0.104E+01 0.193E+02   0.838E+01 -.130E+01 -.241E+02   -.166E+01 0.257E+00 0.477E+01   0.107E-03 -.161E-04 0.253E-04
 -----------------------------------------------------------------------------------------------
   -.322E-11 -.278E-11 0.110E-10   0.000E+00 0.000E+00 0.000E+00   -.390E-11 0.385E-11 0.467E-11   0.293E-11 0.196E-11 -.991E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87706      5.01902      5.35376         0.000141     -0.000109     -0.003211
      5.12294      4.98098      4.64624        -0.000141      0.000109      0.003211
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243705 eV

  energy  without entropy=       -6.77243705  energy(sigma->0) =       -6.77243705
 d Force =-0.2326732E-05[-0.434E-05,-0.317E-06]  d Energy =-0.8116743E-06-0.152E-05
 d Force =-0.2143531E-05[ 0.370E-03,-0.374E-03]  d Ewald  =-0.2143569E-05 0.381E-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  =        -6.772437  see above
  kinetic energy EKIN   =         0.002127
  kin. lattice  EKIN_LAT=         0.000000  (temperature   24.68 K)
  nose potential ES     =        -0.012962
  nose kinetic   EPS    =         0.012124
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771148 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      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1286: real time      1.1303


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    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      0.1022: real time      0.1022
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3418: real time      0.3419

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1069763E-05  (-0.2054245E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Broyden mixing:
  rms(total) = 0.55025E-03    rms(broyden)= 0.54550E-03
  rms(prec ) = 0.62590E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545851
  -Hartree energ DENC   =       -27.44124767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255018
  PAW double counting   =        23.35285891      -23.40424901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149258
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243523 eV

  energy without entropy =       -6.77243523  energy(sigma->0) =       -6.77243523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0499
    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      0.1246: real time      0.1246

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7447681E-06  (-0.4621044E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04545851
  -Hartree energ DENC   =       -27.44122689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254726
  PAW double counting   =        23.35285726      -23.40424738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151117
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243597 eV

  energy without entropy =       -6.77243597  energy(sigma->0) =       -6.77243597


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3792     alpha+bet : -0.0552

 val. band max:      -10.3057555846   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1675374040   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1382181806
 Fermi energy:       -10.2278018488

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1675      0.00000
      3       0.3832      0.00000
      4       0.9522      0.00000
      5       0.9542      0.00000
      6       1.3519      0.00000
      7       1.3776      0.00000
      8       1.3869      0.00000
      9       1.9317      0.00000
     10       2.2586      0.00000
     11       2.2778      0.00000
     12       2.7152      0.00000
     13       2.7180      0.00000
     14       2.7462      0.00000
     15       2.8498      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
 -2.342  -4.036   0.000   0.008  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.008   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.019  -0.352   0.120
 -0.410   0.058   0.003   0.050  -0.017
 -0.019   0.003   0.000   0.002  -0.001
 -0.352   0.050   0.002   0.043  -0.015
  0.120  -0.017  -0.001  -0.015   0.005


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0835
    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      -0.73258    -2.68448    14.46252    -0.30791     0.90285    -5.83527
  Hartree     8.62927     8.40047    10.41152    -0.03545     0.10396    -0.67189
  E(xc)      -5.95574    -5.97793    -5.78171    -0.00352     0.01035    -0.06689
  Local     -16.93739   -15.55726   -27.68260     0.21644    -0.63470     4.10218
  n-local    -5.45528    -5.35905    -6.20373     0.01523    -0.04469     0.28885
  augment     0.27050     0.27768     0.21427     0.00114    -0.00336     0.02168
  Kinetic    20.14363    20.86378    14.53369     0.11414    -0.33480     2.16392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02785    -0.02705    -0.03629     0.00008    -0.00040     0.00259
  in kB      -0.04462    -0.04335    -0.05815     0.00013    -0.00064     0.00415
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.057      -0.001      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.661E+01 -.102E+01 -.194E+02   -.824E+01 0.127E+01 0.242E+02   0.163E+01 -.252E+00 -.478E+01   -.116E-03 0.183E-04 -.292E-04
   -.661E+01 0.102E+01 0.194E+02   0.824E+01 -.127E+01 -.242E+02   -.163E+01 0.252E+00 0.478E+01   0.116E-03 -.183E-04 0.292E-04
 -----------------------------------------------------------------------------------------------
   -.497E-11 0.150E-11 0.250E-10   0.000E+00 0.000E+00 0.000E+00   -.582E-11 0.352E-11 0.845E-11   0.487E-11 -.219E-11 -.222E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.87911      5.01870      5.35449         0.000160     -0.000116     -0.003183
      5.12089      4.98130      4.64551        -0.000160      0.000116      0.003183
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243597 eV

  energy  without entropy=       -6.77243597  energy(sigma->0) =       -6.77243597
 d Force =-0.3928636E-05[-0.387E-05,-0.399E-05]  d Energy =-0.1077075E-05-0.285E-05
 d Force =-0.2056275E-05[ 0.326E-03,-0.330E-03]  d Ewald  =-0.2056308E-05 0.323E-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  =        -6.772436  see above
  kinetic energy EKIN   =         0.001889
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.92 K)
  nose potential ES     =        -0.009947
  nose kinetic   EPS    =         0.009342
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771153 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      0.0832: 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      1.1282: real time      1.1299


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0691
    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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1109980E-05  (-0.1837753E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.51859E-03    rms(broyden)= 0.51413E-03
  rms(prec ) = 0.59177E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546038
  -Hartree energ DENC   =       -27.44125143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255106
  PAW double counting   =        23.35327536      -23.40466545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149046
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243412 eV

  energy without entropy =       -6.77243412  energy(sigma->0) =       -6.77243412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1250

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8010731E-06  (-0.4556212E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546038
  -Hartree energ DENC   =       -27.44120306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254411
  PAW double counting   =        23.35333886      -23.40472869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243492 eV

  energy without entropy =       -6.77243492  energy(sigma->0) =       -6.77243492


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057664743   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680935074   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1376729669
 Fermi energy:       -10.2278144817

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1681      0.00000
      3       0.3835      0.00000
      4       0.9515      0.00000
      5       0.9540      0.00000
      6       1.3504      0.00000
      7       1.3777      0.00000
      8       1.3863      0.00000
      9       1.9319      0.00000
     10       2.2574      0.00000
     11       2.2767      0.00000
     12       2.7134      0.00000
     13       2.7175      0.00000
     14       2.7479      0.00000
     15       2.8487      0.00000
     16       2.8692      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.018  -0.353   0.118
 -0.410   0.058   0.003   0.050  -0.017
 -0.018   0.003   0.000   0.002  -0.001
 -0.353   0.050   0.002   0.043  -0.014
  0.118  -0.017  -0.001  -0.014   0.005


------------------------ 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      0.0835: real time      0.0835
    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      -0.79627    -2.68600    14.52773    -0.29813     0.89011    -5.75247
  Hartree     8.62180     8.40030    10.41916    -0.03432     0.10249    -0.66236
  E(xc)      -5.95645    -5.97795    -5.78097    -0.00341     0.01020    -0.06594
  Local     -16.89237   -15.55620   -27.72870     0.20957    -0.62575     4.04398
  n-local    -5.45214    -5.35898    -6.20694     0.01474    -0.04406     0.28475
  augment     0.27073     0.27769     0.21404     0.00111    -0.00331     0.02138
  Kinetic    20.16712    20.86434    14.50966     0.11051    -0.33008     2.13322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02783    -0.02705    -0.03629     0.00008    -0.00040     0.00255
  in kB      -0.04459    -0.04335    -0.05814     0.00013    -0.00064     0.00409
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.040      -0.043      -0.058      -0.001      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.650E+01 -.101E+01 -.194E+02   -.811E+01 0.125E+01 0.242E+02   0.160E+01 -.248E+00 -.479E+01   -.111E-03 0.176E-04 -.210E-04
   -.650E+01 0.101E+01 0.194E+02   0.811E+01 -.125E+01 -.242E+02   -.160E+01 0.248E+00 0.479E+01   0.111E-03 -.176E-04 0.210E-04
 -----------------------------------------------------------------------------------------------
   0.111E-11 -.244E-11 0.245E-12   0.000E+00 0.000E+00 0.000E+00   0.662E-11 0.621E-12 0.160E-11   -.739E-12 0.163E-11 -.743E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88105      5.01841      5.35516         0.000154     -0.000117     -0.003181
      5.11895      4.98159      4.64484        -0.000154      0.000117      0.003181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243492 eV

  energy  without entropy=       -6.77243492  energy(sigma->0) =       -6.77243492
 d Force =-0.3594650E-05[-0.360E-05,-0.359E-05]  d Energy =-0.1053675E-05-0.254E-05
 d Force =-0.1872484E-05[ 0.292E-03,-0.295E-03]  d Ewald  =-0.1872511E-05 0.278E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1364: 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  =        -6.772435  see above
  kinetic energy EKIN   =         0.001703
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.76 K)
  nose potential ES     =        -0.007326
  nose kinetic   EPS    =         0.006902
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771156 eV

  maximum distance moved by ions :      0.20E-03

      MLFF:  cpu time      0.0004: 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      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1295: real time      1.1311


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    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      0.1034: real time      0.1035
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3425: real time      0.3426

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6252312E-06  (-0.1670529E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.49195E-03    rms(broyden)= 0.48766E-03
  rms(prec ) = 0.56200E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546223
  -Hartree energ DENC   =       -27.44125588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255173
  PAW double counting   =        23.35366570      -23.40505585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243349 eV

  energy without entropy =       -6.77243349  energy(sigma->0) =       -6.77243349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1259: real time      0.1259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7975762E-06  (-0.4129950E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546223
  -Hartree energ DENC   =       -27.44119868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254335
  PAW double counting   =        23.35368268      -23.40507251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153780
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243429 eV

  energy without entropy =       -6.77243429  energy(sigma->0) =       -6.77243429


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3804     alpha+bet : -0.0552

 val. band max:      -10.3057689006   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686531967   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1371157038
 Fermi energy:       -10.2278200557

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1687      0.00000
      3       0.3835      0.00000
      4       0.9511      0.00000
      5       0.9537      0.00000
      6       1.3495      0.00000
      7       1.3772      0.00000
      8       1.3859      0.00000
      9       1.9317      0.00000
     10       2.2563      0.00000
     11       2.2759      0.00000
     12       2.7123      0.00000
     13       2.7171      0.00000
     14       2.7484      0.00000
     15       2.8479      0.00000
     16       2.8687      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.018  -0.353   0.116
 -0.410   0.058   0.003   0.050  -0.016
 -0.018   0.003   0.000   0.002  -0.001
 -0.353   0.050   0.002   0.043  -0.014
  0.116  -0.016  -0.001  -0.014   0.005


------------------------ 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      0.0132: 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      0.0968: 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      -0.85613    -2.68742    14.58901    -0.28893     0.87786    -5.67290
  Hartree     8.61479     8.40013    10.42634    -0.03326     0.10108    -0.65320
  E(xc)      -5.95713    -5.97796    -5.78028    -0.00330     0.01006    -0.06504
  Local     -16.85005   -15.55519   -27.77203     0.20310    -0.61714     3.98805
  n-local    -5.44919    -5.35891    -6.20996     0.01429    -0.04346     0.28081
  augment     0.27095     0.27769     0.21382     0.00108    -0.00327     0.02108
  Kinetic    20.18920    20.86487    14.48705     0.10710    -0.32554     2.10372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02782    -0.02705    -0.03630     0.00008    -0.00039     0.00253
  in kB      -0.04457    -0.04334    -0.05817     0.00012    -0.00063     0.00406
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.040      -0.043      -0.058      -0.001      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.640E+01 -.991E+00 -.194E+02   -.798E+01 0.123E+01 0.242E+02   0.158E+01 -.244E+00 -.480E+01   -.105E-03 0.164E-04 -.167E-04
   -.640E+01 0.991E+00 0.194E+02   0.798E+01 -.123E+01 -.242E+02   -.158E+01 0.244E+00 0.480E+01   0.105E-03 -.164E-04 0.167E-04
 -----------------------------------------------------------------------------------------------
   -.121E-11 0.757E-12 0.311E-11   0.000E+00 0.000E+00 0.000E+00   0.877E-11 0.145E-12 0.249E-11   0.119E-11 -.103E-11 -.195E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88290      5.01812      5.35579         0.000161     -0.000124     -0.003163
      5.11710      4.98188      4.64421        -0.000161      0.000124      0.003163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243429 eV

  energy  without entropy=       -6.77243429  energy(sigma->0) =       -6.77243429
 d Force =-0.3343430E-05[-0.332E-05,-0.337E-05]  d Energy =-0.6287280E-06-0.271E-05
 d Force =-0.1840503E-05[ 0.265E-03,-0.268E-03]  d Ewald  =-0.1850370E-05 0.987E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772434  see above
  kinetic energy EKIN   =         0.001559
  kin. lattice  EKIN_LAT=         0.000000  (temperature   18.09 K)
  nose potential ES     =        -0.005103
  nose kinetic   EPS    =         0.004818
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771160 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      0.0832: 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      1.1297: real time      1.1313


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    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      0.1027: real time      0.1028
    MIXING:  cpu time      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3420: real time      0.3422

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3646871E-06  (-0.1541418E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.47275E-03    rms(broyden)= 0.46865E-03
  rms(prec ) = 0.54006E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546398
  -Hartree energ DENC   =       -27.44125620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255176
  PAW double counting   =        23.35399357      -23.40538374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148894
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243313 eV

  energy without entropy =       -6.77243313  energy(sigma->0) =       -6.77243313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1244: real time      0.1244

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7585223E-06  (-0.3821015E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546398
  -Hartree energ DENC   =       -27.44117200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253934
  PAW double counting   =        23.35391950      -23.40530927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156188
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243389 eV

  energy without entropy =       -6.77243389  energy(sigma->0) =       -6.77243389


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.3057809377   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688741614   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1369067764
 Fermi energy:       -10.2278337396

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1689      0.00000
      3       0.3834      0.00000
      4       0.9511      0.00000
      5       0.9536      0.00000
      6       1.3493      0.00000
      7       1.3768      0.00000
      8       1.3857      0.00000
      9       1.9315      0.00000
     10       2.2558      0.00000
     11       2.2756      0.00000
     12       2.7121      0.00000
     13       2.7169      0.00000
     14       2.7483      0.00000
     15       2.8476      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.018  -0.354   0.114
 -0.410   0.058   0.003   0.050  -0.016
 -0.018   0.003   0.000   0.002  -0.001
 -0.354   0.050   0.002   0.043  -0.014
  0.114  -0.016  -0.001  -0.014   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1376: real time      0.1376
    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      0.0116: real time      0.0116
    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      -0.91284    -2.68878    14.64708    -0.28021     0.86598    -5.59586
  Hartree     8.60815     8.39997    10.43314    -0.03226     0.09971    -0.64433
  E(xc)      -5.95777    -5.97797    -5.77961    -0.00320     0.00993    -0.06416
  Local     -16.80996   -15.55423   -27.81308     0.19698    -0.60879     3.93389
  n-local    -5.44640    -5.35885    -6.21282     0.01386    -0.04287     0.27700
  augment     0.27116     0.27770     0.21361     0.00104    -0.00322     0.02079
  Kinetic    20.21011    20.86536    14.46563     0.10387    -0.32113     2.07516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02781    -0.02705    -0.03631     0.00008    -0.00039     0.00250
  in kB      -0.04456    -0.04334    -0.05817     0.00012    -0.00062     0.00401
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.040      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.630E+01 -.976E+00 -.195E+02   -.786E+01 0.122E+01 0.243E+02   0.155E+01 -.241E+00 -.481E+01   -.102E-03 0.158E-04 -.111E-04
   -.630E+01 0.976E+00 0.195E+02   0.786E+01 -.122E+01 -.243E+02   -.155E+01 0.241E+00 0.481E+01   0.102E-03 -.158E-04 0.111E-04
 -----------------------------------------------------------------------------------------------
   0.640E-12 0.523E-11 -.664E-12   0.000E+00 0.000E+00 0.000E+00   0.118E-11 -.978E-12 -.253E-11   -.479E-12 -.205E-11 0.144E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88469      5.01785      5.35638         0.000163     -0.000131     -0.003142
      5.11531      4.98215      4.64362        -0.000163      0.000131      0.003142
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243389 eV

  energy  without entropy=       -6.77243389  energy(sigma->0) =       -6.77243389
 d Force =-0.3109323E-05[-0.309E-05,-0.313E-05]  d Energy =-0.4037411E-06-0.271E-05
 d Force =-0.1751312E-05[ 0.244E-03,-0.248E-03]  d Ewald  =-0.1751334E-05 0.218E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1377: 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  =        -6.772434  see above
  kinetic energy EKIN   =         0.001449
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.82 K)
  nose potential ES     =        -0.003279
  nose kinetic   EPS    =         0.003100
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771163 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      0.0843: real time      0.0843
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1290: real time      1.1305


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0693
    SETDIJ:  cpu time      0.0477: real time      0.0478
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3481: real time      0.3482

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2437061E-06  (-0.1444717E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.46177E-03    rms(broyden)= 0.45770E-03
  rms(prec ) = 0.52724E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546562
  -Hartree energ DENC   =       -27.44125112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255102
  PAW double counting   =        23.35428679      -23.40567692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149468
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243289 eV

  energy without entropy =       -6.77243289  energy(sigma->0) =       -6.77243289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6463240E-06  (-0.3194122E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546562
  -Hartree energ DENC   =       -27.44125150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255044
  PAW double counting   =        23.35434720      -23.40573741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61149430
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243353 eV

  energy without entropy =       -6.77243353  energy(sigma->0) =       -6.77243353


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057471495   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689684388   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1367787108
 Fermi energy:       -10.2278010945

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1690      0.00000
      3       0.3833      0.00000
      4       0.9511      0.00000
      5       0.9535      0.00000
      6       1.3493      0.00000
      7       1.3765      0.00000
      8       1.3857      0.00000
      9       1.9313      0.00000
     10       2.2558      0.00000
     11       2.2756      0.00000
     12       2.7121      0.00000
     13       2.7168      0.00000
     14       2.7482      0.00000
     15       2.8475      0.00000
     16       2.8682      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.006
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.006  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.017  -0.354   0.113
 -0.410   0.058   0.002   0.050  -0.016
 -0.017   0.002   0.000   0.002  -0.001
 -0.354   0.050   0.002   0.043  -0.014
  0.113  -0.016  -0.001  -0.014   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0831: real time      0.0831
    FORHAR:  cpu time      0.0119: real time      0.0119
    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      -0.96699    -2.69007    14.70253    -0.27188     0.85439    -5.52074
  Hartree     8.60179     8.39981    10.43964    -0.03130     0.09838    -0.63568
  E(xc)      -5.95840    -5.97800    -5.77900    -0.00311     0.00980    -0.06330
  Local     -16.77166   -15.55331   -27.85228     0.19112    -0.60064     3.88108
  n-local    -5.44373    -5.35878    -6.21555     0.01345    -0.04230     0.27328
  augment     0.27135     0.27770     0.21341     0.00101    -0.00318     0.02051
  Kinetic    20.23008    20.86583    14.44515     0.10079    -0.31684     2.04731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02781    -0.02707    -0.03636     0.00008    -0.00038     0.00247
  in kB      -0.04456    -0.04336    -0.05826     0.00012    -0.00061     0.00395
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.621E+01 -.961E+00 -.195E+02   -.774E+01 0.120E+01 0.243E+02   0.153E+01 -.237E+00 -.481E+01   -.929E-04 0.142E-04 -.285E-04
   -.621E+01 0.961E+00 0.195E+02   0.774E+01 -.120E+01 -.243E+02   -.153E+01 0.237E+00 0.481E+01   0.929E-04 -.142E-04 0.285E-04
 -----------------------------------------------------------------------------------------------
   -.103E-11 -.966E-11 -.313E-11   0.000E+00 0.000E+00 0.000E+00   -.446E-11 -.960E-11 -.924E-11   0.129E-11 0.976E-11 0.257E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88642      5.01758      5.35695         0.000177     -0.000138     -0.003127
      5.11358      4.98242      4.64305        -0.000177      0.000138      0.003127
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243353 eV

  energy  without entropy=       -6.77243353  energy(sigma->0) =       -6.77243353
 d Force =-0.2902463E-05[-0.287E-05,-0.294E-05]  d Energy =-0.3559044E-06-0.255E-05
 d Force =-0.1630929E-05[ 0.229E-03,-0.232E-03]  d Ewald  =-0.1630948E-05 0.188E-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  =        -6.772434  see above
  kinetic energy EKIN   =         0.001369
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.88 K)
  nose potential ES     =        -0.001856
  nose kinetic   EPS    =         0.001754
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771166 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      0.0851: 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      1.1339: real time      1.1356


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0680
    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      0.1015: real time      0.1015
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      0.3403: real time      0.3403

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2716952E-06  (-0.1374613E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.45197E-03    rms(broyden)= 0.44805E-03
  rms(prec ) = 0.51580E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546725
  -Hartree energ DENC   =       -27.44123615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254851
  PAW double counting   =        23.35444801      -23.40583805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150861
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243261 eV

  energy without entropy =       -6.77243261  energy(sigma->0) =       -6.77243261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0498
    SETDIJ:  cpu time      0.0480: real time      0.0481
     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      0.1245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6083329E-06  (-0.3051672E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546725
  -Hartree energ DENC   =       -27.44124496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254924
  PAW double counting   =        23.35450668      -23.40589680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243322 eV

  energy without entropy =       -6.77243322  energy(sigma->0) =       -6.77243322


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.3057505313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688923301   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1368582012
 Fermi energy:       -10.2278045118

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1689      0.00000
      3       0.3833      0.00000
      4       0.9512      0.00000
      5       0.9536      0.00000
      6       1.3495      0.00000
      7       1.3765      0.00000
      8       1.3857      0.00000
      9       1.9311      0.00000
     10       2.2561      0.00000
     11       2.2757      0.00000
     12       2.7122      0.00000
     13       2.7168      0.00000
     14       2.7481      0.00000
     15       2.8477      0.00000
     16       2.8682      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.005  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.017  -0.355   0.111
 -0.410   0.058   0.002   0.050  -0.016
 -0.017   0.002   0.000   0.002  -0.001
 -0.355   0.050   0.002   0.043  -0.014
  0.111  -0.016  -0.001  -0.014   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1426: real time      0.1426
    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      0.0115: real time      0.0115
    MIXING:  cpu time      0.0956: 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      -1.01912    -2.69132    14.75590    -0.26386     0.84300    -5.44693
  Hartree     8.59568     8.39966    10.44590    -0.03038     0.09706    -0.62718
  E(xc)      -5.95899    -5.97801    -5.77839    -0.00302     0.00967    -0.06245
  Local     -16.73480   -15.55243   -27.89002     0.18548    -0.59262     3.82920
  n-local    -5.44116    -5.35872    -6.21818     0.01305    -0.04173     0.26963
  augment     0.27154     0.27771     0.21321     0.00098    -0.00314     0.02023
  Kinetic    20.24932    20.86630    14.42546     0.09781    -0.31261     2.01994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02779    -0.02705    -0.03637     0.00007    -0.00038     0.00244
  in kB      -0.04452    -0.04335    -0.05828     0.00012    -0.00061     0.00391
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.612E+01 -.947E+00 -.195E+02   -.763E+01 0.118E+01 0.244E+02   0.151E+01 -.234E+00 -.482E+01   -.926E-04 0.141E-04 -.234E-04
   -.612E+01 0.947E+00 0.195E+02   0.763E+01 -.118E+01 -.244E+02   -.151E+01 0.234E+00 0.482E+01   0.926E-04 -.141E-04 0.234E-04
 -----------------------------------------------------------------------------------------------
   0.246E-11 0.497E-11 -.117E-10   0.000E+00 0.000E+00 0.000E+00   0.875E-11 0.303E-11 0.668E-11   -.438E-11 -.711E-11 0.906E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88811      5.01732      5.35750         0.000175     -0.000142     -0.003124
      5.11189      4.98268      4.64250        -0.000175      0.000142      0.003124
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243322 eV

  energy  without entropy=       -6.77243322  energy(sigma->0) =       -6.77243322
 d Force =-0.2745887E-05[-0.275E-05,-0.275E-05]  d Energy =-0.3096862E-06-0.244E-05
 d Force =-0.1636674E-05[ 0.218E-03,-0.221E-03]  d Ewald  =-0.1636693E-05 0.189E-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  =        -6.772433  see above
  kinetic energy EKIN   =         0.001313
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.24 K)
  nose potential ES     =        -0.000836
  nose kinetic   EPS    =         0.000787
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771169 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      0.0843: 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      1.1332: real time      1.1347


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0693
    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      0.1054: real time      0.1055
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      0.3445: real time      0.3446

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2868397E-06  (-0.1328969E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.44361E-03    rms(broyden)= 0.43977E-03
  rms(prec ) = 0.50623E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546879
  -Hartree energ DENC   =       -27.44124503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254961
  PAW double counting   =        23.35464908      -23.40603919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150201
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243233 eV

  energy without entropy =       -6.77243233  energy(sigma->0) =       -6.77243233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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      0.1252

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6136638E-06  (-0.2959648E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04546879
  -Hartree energ DENC   =       -27.44123868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254829
  PAW double counting   =        23.35465698      -23.40604707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150767
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243294 eV

  energy without entropy =       -6.77243294  energy(sigma->0) =       -6.77243294


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3805     alpha+bet : -0.0552

 val. band max:      -10.3057538338   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687327045   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1370211294
 Fermi energy:       -10.2278070725

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1687      0.00000
      3       0.3833      0.00000
      4       0.9513      0.00000
      5       0.9536      0.00000
      6       1.3498      0.00000
      7       1.3767      0.00000
      8       1.3858      0.00000
      9       1.9310      0.00000
     10       2.2565      0.00000
     11       2.2759      0.00000
     12       2.7124      0.00000
     13       2.7169      0.00000
     14       2.7482      0.00000
     15       2.8479      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.005  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.017  -0.355   0.109
 -0.410   0.058   0.002   0.050  -0.015
 -0.017   0.002   0.000   0.002  -0.001
 -0.355   0.050   0.002   0.044  -0.013
  0.109  -0.015  -0.001  -0.013   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1342: real time      0.1342
    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      0.0966: 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      -1.06969    -2.69253    14.80768    -0.25608     0.83170    -5.37388
  Hartree     8.58975     8.39952    10.45197    -0.02948     0.09576    -0.61877
  E(xc)      -5.95956    -5.97802    -5.77780    -0.00293     0.00954    -0.06161
  Local     -16.69905   -15.55158   -27.92663     0.18001    -0.58468     3.77784
  n-local    -5.43867    -5.35866    -6.22073     0.01266    -0.04117     0.26601
  augment     0.27172     0.27772     0.21303     0.00096    -0.00310     0.01996
  Kinetic    20.26798    20.86675    14.40636     0.09493    -0.30842     1.99285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02778    -0.02705    -0.03638     0.00007    -0.00038     0.00241
  in kB      -0.04450    -0.04335    -0.05829     0.00012    -0.00060     0.00386
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.603E+01 -.933E+00 -.196E+02   -.751E+01 0.116E+01 0.244E+02   0.149E+01 -.230E+00 -.483E+01   -.915E-04 0.141E-04 -.210E-04
   -.603E+01 0.933E+00 0.196E+02   0.751E+01 -.116E+01 -.244E+02   -.149E+01 0.230E+00 0.483E+01   0.915E-04 -.141E-04 0.210E-04
 -----------------------------------------------------------------------------------------------
   0.994E-12 -.474E-12 -.927E-11   0.000E+00 0.000E+00 0.000E+00   -.145E-11 -.306E-11 0.478E-11   -.156E-11 0.304E-11 0.717E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.88977      5.01706      5.35803         0.000172     -0.000145     -0.003116
      5.11023      4.98294      4.64197        -0.000172      0.000145      0.003116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243294 eV

  energy  without entropy=       -6.77243294  energy(sigma->0) =       -6.77243294
 d Force =-0.2649919E-05[-0.265E-05,-0.265E-05]  d Energy =-0.2815088E-06-0.237E-05
 d Force =-0.1536340E-05[ 0.211E-03,-0.214E-03]  d Ewald  =-0.1536354E-05 0.140E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772433  see above
  kinetic energy EKIN   =         0.001279
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.85 K)
  nose potential ES     =        -0.000220
  nose kinetic   EPS    =         0.000202
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771172 eV

  maximum distance moved by ions :      0.17E-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      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1315: real time      1.1331


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    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      0.1047: real time      0.1048
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3427: real time      0.3429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3140650E-06  (-0.1305071E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.43945E-03    rms(broyden)= 0.43566E-03
  rms(prec ) = 0.50142E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547036
  -Hartree energ DENC   =       -27.44124554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254952
  PAW double counting   =        23.35480326      -23.40619338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243201 eV

  energy without entropy =       -6.77243201  energy(sigma->0) =       -6.77243201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    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
    --------------------------------------------
      LOOP:  cpu time      0.1252: real time      0.1253

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6225892E-06  (-0.2938542E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547036
  -Hartree energ DENC   =       -27.44124167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254870
  PAW double counting   =        23.35480980      -23.40619990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150635
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243264 eV

  energy without entropy =       -6.77243264  energy(sigma->0) =       -6.77243264


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3803     alpha+bet : -0.0552

 val. band max:      -10.3057531729   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685591523   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1371940206
 Fermi energy:       -10.2278053259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1686      0.00000
      3       0.3833      0.00000
      4       0.9513      0.00000
      5       0.9537      0.00000
      6       1.3501      0.00000
      7       1.3769      0.00000
      8       1.3859      0.00000
      9       1.9310      0.00000
     10       2.2569      0.00000
     11       2.2762      0.00000
     12       2.7124      0.00000
     13       2.7169      0.00000
     14       2.7483      0.00000
     15       2.8482      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.006
 -0.003  -0.005  -0.000  -0.006  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.017  -0.356   0.108
 -0.410   0.058   0.002   0.050  -0.015
 -0.017   0.002   0.000   0.002  -0.001
 -0.356   0.050   0.002   0.044  -0.013
  0.108  -0.015  -0.001  -0.013   0.004


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0832: real time      0.0832
    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      -1.11913    -2.69371    14.85831    -0.24846     0.82042    -5.30101
  Hartree     8.58396     8.39938    10.45790    -0.02860     0.09446    -0.61038
  E(xc)      -5.96012    -5.97804    -5.77722    -0.00284     0.00941    -0.06078
  Local     -16.66409   -15.55074   -27.96243     0.17466    -0.57675     3.72662
  n-local    -5.43624    -5.35860    -6.22322     0.01229    -0.04061     0.26241
  augment     0.27190     0.27772     0.21285     0.00093    -0.00306     0.01969
  Kinetic    20.28622    20.86718    14.38768     0.09210    -0.30423     1.96582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02777    -0.02706    -0.03639     0.00007    -0.00037     0.00237
  in kB      -0.04449    -0.04335    -0.05831     0.00011    -0.00059     0.00380
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.594E+01 -.919E+00 -.196E+02   -.740E+01 0.115E+01 0.244E+02   0.146E+01 -.227E+00 -.484E+01   -.903E-04 0.139E-04 -.214E-04
   -.594E+01 0.919E+00 0.196E+02   0.740E+01 -.115E+01 -.244E+02   -.146E+01 0.227E+00 0.484E+01   0.903E-04 -.139E-04 0.214E-04
 -----------------------------------------------------------------------------------------------
   0.181E-11 -.156E-11 -.128E-10   0.000E+00 0.000E+00 0.000E+00   -.233E-11 -.610E-12 -.627E-11   -.299E-11 -.166E-11 0.101E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89142      5.01680      5.35854         0.000164     -0.000146     -0.003111
      5.10858      4.98320      4.64146        -0.000164      0.000146      0.003111
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243264 eV

  energy  without entropy=       -6.77243264  energy(sigma->0) =       -6.77243264
 d Force =-0.2586188E-05[-0.260E-05,-0.258E-05]  d Energy =-0.3051396E-06-0.228E-05
 d Force =-0.1568309E-05[ 0.207E-03,-0.210E-03]  d Ewald  =-0.1568327E-05 0.176E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772433  see above
  kinetic energy EKIN   =         0.001266
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.70 K)
  nose potential ES     =        -0.000008
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771174 eV

  maximum distance moved by ions :      0.17E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 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      0.0094: real time      0.0095
     LOOP+:  cpu time      1.1294: real time      1.1312


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0679
    SETDIJ:  cpu time      0.0477: real time      0.0477
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      0.3410: real time      0.3415

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3441669E-06  (-0.1301890E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.43882E-03    rms(broyden)= 0.43503E-03
  rms(prec ) = 0.50060E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547190
  -Hartree energ DENC   =       -27.44124370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254909
  PAW double counting   =        23.35490773      -23.40629785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150527
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243167 eV

  energy without entropy =       -6.77243167  energy(sigma->0) =       -6.77243167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.1238: real time      0.1239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6414656E-06  (-0.2955253E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547190
  -Hartree energ DENC   =       -27.44124853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254967
  PAW double counting   =        23.35491918      -23.40630932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243231 eV

  energy without entropy =       -6.77243231  energy(sigma->0) =       -6.77243231


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3802     alpha+bet : -0.0552

 val. band max:      -10.3057508133   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683942229   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1373565905
 Fermi energy:       -10.2278017713

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1684      0.00000
      3       0.3833      0.00000
      4       0.9514      0.00000
      5       0.9537      0.00000
      6       1.3503      0.00000
      7       1.3772      0.00000
      8       1.3859      0.00000
      9       1.9309      0.00000
     10       2.2574      0.00000
     11       2.2764      0.00000
     12       2.7124      0.00000
     13       2.7170      0.00000
     14       2.7485      0.00000
     15       2.8485      0.00000
     16       2.8687      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.016  -0.356   0.106
 -0.410   0.058   0.002   0.050  -0.015
 -0.016   0.002   0.000   0.002  -0.001
 -0.356   0.050   0.002   0.044  -0.013
  0.106  -0.015  -0.001  -0.013   0.004


------------------------ 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      0.0835: real time      0.0835
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      -1.16783    -2.69488    14.90818    -0.24095     0.80906    -5.22778
  Hartree     8.57825     8.39925    10.46374    -0.02774     0.09316    -0.60194
  E(xc)      -5.96068    -5.97805    -5.77666    -0.00275     0.00928    -0.05993
  Local     -16.62966   -15.54991   -27.99769     0.16938    -0.56877     3.67513
  n-local    -5.43384    -5.35855    -6.22568     0.01192    -0.04005     0.25878
  augment     0.27207     0.27773     0.21267     0.00090    -0.00302     0.01942
  Kinetic    20.30418    20.86761    14.36928     0.08932    -0.30002     1.93866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02775    -0.02706    -0.03641     0.00007    -0.00037     0.00233
  in kB      -0.04447    -0.04336    -0.05834     0.00011    -0.00059     0.00373
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.585E+01 -.905E+00 -.196E+02   -.729E+01 0.113E+01 0.245E+02   0.144E+01 -.223E+00 -.484E+01   -.897E-04 0.139E-04 -.231E-04
   -.585E+01 0.905E+00 0.196E+02   0.729E+01 -.113E+01 -.245E+02   -.144E+01 0.223E+00 0.484E+01   0.897E-04 -.139E-04 0.231E-04
 -----------------------------------------------------------------------------------------------
   0.135E-11 -.165E-11 -.858E-11   0.000E+00 0.000E+00 0.000E+00   -.247E-11 0.692E-11 0.173E-11   -.930E-12 0.534E-11 0.757E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89307      5.01655      5.35905         0.000155     -0.000147     -0.003108
      5.10693      4.98345      4.64095        -0.000155      0.000147      0.003108
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243231 eV

  energy  without entropy=       -6.77243231  energy(sigma->0) =       -6.77243231
 d Force =-0.2556638E-05[-0.257E-05,-0.254E-05]  d Energy =-0.3252905E-06-0.223E-05
 d Force =-0.1542545E-05[ 0.206E-03,-0.209E-03]  d Ewald  =-0.1542560E-05 0.151E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1392: 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  =        -6.772432  see above
  kinetic energy EKIN   =         0.001273
  kin. lattice  EKIN_LAT=         0.000000  (temperature   14.78 K)
  nose potential ES     =        -0.000200
  nose kinetic   EPS    =         0.000183
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771176 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      0.0855: real time      0.0858
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1318: real time      1.1339


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.1052
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3437: real time      0.3437

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3761138E-06  (-0.1319221E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.44169E-03    rms(broyden)= 0.43789E-03
  rms(prec ) = 0.50374E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547343
  -Hartree energ DENC   =       -27.44124068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254851
  PAW double counting   =        23.35496915      -23.40635926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150888
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243129 eV

  energy without entropy =       -6.77243129  energy(sigma->0) =       -6.77243129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0519: real time      0.0519
    SETDIJ:  cpu time      0.0479: real time      0.0480
     EDDAV:  cpu time      0.0274: real time      0.0274
       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) :-0.6565977E-06  (-0.3006354E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547343
  -Hartree energ DENC   =       -27.44125143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255001
  PAW double counting   =        23.35498241      -23.40637258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243195 eV

  energy without entropy =       -6.77243195  energy(sigma->0) =       -6.77243195


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3800     alpha+bet : -0.0552

 val. band max:      -10.3057501062   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682496936   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1375004126
 Fermi energy:       -10.2277999178

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1682      0.00000
      3       0.3833      0.00000
      4       0.9514      0.00000
      5       0.9538      0.00000
      6       1.3505      0.00000
      7       1.3775      0.00000
      8       1.3860      0.00000
      9       1.9309      0.00000
     10       2.2578      0.00000
     11       2.2766      0.00000
     12       2.7123      0.00000
     13       2.7171      0.00000
     14       2.7488      0.00000
     15       2.8487      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.321  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.016  -0.357   0.104
 -0.410   0.058   0.002   0.050  -0.015
 -0.016   0.002   0.000   0.002  -0.001
 -0.357   0.050   0.002   0.044  -0.013
  0.104  -0.015  -0.001  -0.013   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1507: real time      0.1507
    FORLOC:  cpu time      0.0122: real time      0.0122
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0841: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0956: 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      -1.21617    -2.69604    14.95768    -0.23350     0.79755    -5.15360
  Hartree     8.57258     8.39911    10.46955    -0.02688     0.09183    -0.59340
  E(xc)      -5.96123    -5.97807    -5.77609    -0.00267     0.00914    -0.05908
  Local     -16.59547   -15.54909   -28.03269     0.16414    -0.56067     3.62298
  n-local    -5.43145    -5.35849    -6.22812     0.01155    -0.03948     0.25511
  augment     0.27225     0.27773     0.21249     0.00087    -0.00297     0.01914
  Kinetic    20.32202    20.86803    14.35101     0.08656    -0.29575     1.91114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02774    -0.02707    -0.03643     0.00006    -0.00036     0.00229
  in kB      -0.04444    -0.04337    -0.05837     0.00010    -0.00058     0.00367
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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 -.891E+00 -.197E+02   -.717E+01 0.111E+01 0.245E+02   0.142E+01 -.220E+00 -.485E+01   -.901E-04 0.139E-04 -.242E-04
   -.575E+01 0.891E+00 0.197E+02   0.717E+01 -.111E+01 -.245E+02   -.142E+01 0.220E+00 0.485E+01   0.901E-04 -.139E-04 0.242E-04
 -----------------------------------------------------------------------------------------------
   0.241E-11 0.322E-11 -.107E-10   0.000E+00 0.000E+00 0.000E+00   0.214E-11 0.744E-11 0.445E-11   -.298E-11 -.218E-11 0.932E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89474      5.01629      5.35955         0.000143     -0.000146     -0.003106
      5.10526      4.98371      4.64045        -0.000143      0.000146      0.003106
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243195 eV

  energy  without entropy=       -6.77243195  energy(sigma->0) =       -6.77243195
 d Force =-0.2556016E-05[-0.257E-05,-0.254E-05]  d Energy =-0.3609817E-06-0.220E-05
 d Force =-0.1527537E-05[ 0.209E-03,-0.212E-03]  d Ewald  =-0.1527553E-05 0.158E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.001300
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.09 K)
  nose potential ES     =        -0.000797
  nose kinetic   EPS    =         0.000750
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771178 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      0.0831: 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      1.1460: real time      1.1476


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0677
    SETDIJ:  cpu time      0.0478: real time      0.0478
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      0.3406: real time      0.3408

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4087852E-06  (-0.1357865E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.44825E-03    rms(broyden)= 0.44439E-03
  rms(prec ) = 0.51105E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547495
  -Hartree energ DENC   =       -27.44123798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254803
  PAW double counting   =        23.35499525      -23.40638535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243088 eV

  energy without entropy =       -6.77243088  energy(sigma->0) =       -6.77243088


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    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
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6670041E-06  (-0.3097422E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547495
  -Hartree energ DENC   =       -27.44125017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254974
  PAW double counting   =        23.35499905      -23.40638924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150231
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243155 eV

  energy without entropy =       -6.77243155  energy(sigma->0) =       -6.77243155


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3057511529   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681359528   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1376152001
 Fermi energy:       -10.2277999885

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1681      0.00000
      3       0.3834      0.00000
      4       0.9514      0.00000
      5       0.9538      0.00000
      6       1.3506      0.00000
      7       1.3777      0.00000
      8       1.3861      0.00000
      9       1.9308      0.00000
     10       2.2581      0.00000
     11       2.2767      0.00000
     12       2.7121      0.00000
     13       2.7171      0.00000
     14       2.7492      0.00000
     15       2.8488      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
 -2.342  -4.036   0.000   0.009  -0.003
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.320  -0.005
 -0.003  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.016  -0.357   0.103
 -0.410   0.058   0.002   0.051  -0.015
 -0.016   0.002   0.000   0.002  -0.001
 -0.357   0.051   0.002   0.044  -0.013
  0.103  -0.015  -0.001  -0.013   0.004


------------------------ 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      0.0830: real time      0.0831
    FORHAR:  cpu time      0.0116: real time      0.0116
    MIXING:  cpu time      0.0950: real time      0.0950
    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      -1.26450    -2.69720    15.00718    -0.22604     0.78578    -5.07788
  Hartree     8.56691     8.39897    10.47535    -0.02602     0.09047    -0.58468
  E(xc)      -5.96179    -5.97808    -5.77552    -0.00258     0.00901    -0.05821
  Local     -16.56130   -15.54827   -28.06769     0.15889    -0.55240     3.56974
  n-local    -5.42907    -5.35843    -6.23056     0.01118    -0.03890     0.25136
  augment     0.27242     0.27774     0.21231     0.00085    -0.00293     0.01886
  Kinetic    20.33986    20.86846    14.33274     0.08379    -0.29139     1.88304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02772    -0.02707    -0.03645     0.00006    -0.00035     0.00224
  in kB      -0.04441    -0.04337    -0.05840     0.00010    -0.00057     0.00359
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.041      -0.043      -0.058      -0.000      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.566E+01 -.876E+00 -.197E+02   -.706E+01 0.109E+01 0.245E+02   0.140E+01 -.216E+00 -.486E+01   -.915E-04 0.142E-04 -.245E-04
   -.566E+01 0.876E+00 0.197E+02   0.706E+01 -.109E+01 -.245E+02   -.140E+01 0.216E+00 0.486E+01   0.915E-04 -.142E-04 0.245E-04
 -----------------------------------------------------------------------------------------------
   0.461E-11 -.703E-11 -.219E-10   0.000E+00 0.000E+00 0.000E+00   -.195E-11 0.517E-13 -.123E-10   -.380E-11 0.762E-11 0.182E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89643      5.01603      5.36006         0.000129     -0.000145     -0.003107
      5.10357      4.98397      4.63994        -0.000129      0.000145      0.003107
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243155 eV

  energy  without entropy=       -6.77243155  energy(sigma->0) =       -6.77243155
 d Force =-0.2586835E-05[-0.261E-05,-0.256E-05]  d Energy =-0.3983788E-06-0.219E-05
 d Force =-0.1523683E-05[ 0.215E-03,-0.218E-03]  d Ewald  =-0.1523698E-05 0.147E-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  =        -6.772432  see above
  kinetic energy EKIN   =         0.001349
  kin. lattice  EKIN_LAT=         0.000000  (temperature   15.66 K)
  nose potential ES     =        -0.001798
  nose kinetic   EPS    =         0.001700
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771180 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      1.1197: real time      1.1212


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0475: real time      0.0475
     EDDAV:  cpu time      0.0262: real time      0.0263
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3403: real time      0.3405

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4371090E-06  (-0.1419654E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.45852E-03    rms(broyden)= 0.45458E-03
  rms(prec ) = 0.52258E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547655
  -Hartree energ DENC   =       -27.44123618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254773
  PAW double counting   =        23.35498374      -23.40637383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151489
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243045 eV

  energy without entropy =       -6.77243045  energy(sigma->0) =       -6.77243045


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    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      0.1236: real time      0.1237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6784493E-06  (-0.3239611E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547655
  -Hartree energ DENC   =       -27.44124474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254887
  PAW double counting   =        23.35496307      -23.40635326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150804
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243113 eV

  energy without entropy =       -6.77243113  energy(sigma->0) =       -6.77243113


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057540214   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680594371   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1376945844
 Fermi energy:       -10.2278020919

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1681      0.00000
      3       0.3834      0.00000
      4       0.9514      0.00000
      5       0.9539      0.00000
      6       1.3506      0.00000
      7       1.3780      0.00000
      8       1.3861      0.00000
      9       1.9308      0.00000
     10       2.2584      0.00000
     11       2.2768      0.00000
     12       2.7118      0.00000
     13       2.7171      0.00000
     14       2.7496      0.00000
     15       2.8489      0.00000
     16       2.8692      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.320  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.016  -0.358   0.101
 -0.410   0.058   0.002   0.051  -0.014
 -0.016   0.002   0.000   0.002  -0.001
 -0.358   0.051   0.002   0.044  -0.012
  0.101  -0.014  -0.001  -0.012   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1342: real time      0.1342
    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      0.0117: real time      0.0117
    MIXING:  cpu time      0.0949: real time      0.0950
    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      -1.31318    -2.69837    15.05703    -0.21853     0.77366    -4.99998
  Hartree     8.56120     8.39883    10.48120    -0.02516     0.08908    -0.57570
  E(xc)      -5.96234    -5.97809    -5.77495    -0.00250     0.00887    -0.05731
  Local     -16.52687   -15.54745   -28.10294     0.15361    -0.54388     3.51497
  n-local    -5.42667    -5.35838    -6.23302     0.01081    -0.03830     0.24751
  augment     0.27260     0.27774     0.21213     0.00082    -0.00289     0.01857
  Kinetic    20.35783    20.86889    14.31433     0.08100    -0.28689     1.85413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02770    -0.02707    -0.03648     0.00006    -0.00035     0.00219
  in kB      -0.04438    -0.04337    -0.05844     0.00009    -0.00056     0.00351
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.040      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.557E+01 -.861E+00 -.197E+02   -.694E+01 0.107E+01 0.246E+02   0.137E+01 -.213E+00 -.486E+01   -.940E-04 0.146E-04 -.240E-04
   -.557E+01 0.861E+00 0.197E+02   0.694E+01 -.107E+01 -.246E+02   -.137E+01 0.213E+00 0.486E+01   0.940E-04 -.146E-04 0.240E-04
 -----------------------------------------------------------------------------------------------
   0.745E-11 0.686E-11 -.298E-10   0.000E+00 0.000E+00 0.000E+00   0.167E-11 0.407E-11 -.448E-11   -.717E-11 -.348E-11 0.248E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89816      5.01576      5.36056         0.000111     -0.000142     -0.003110
      5.10184      4.98424      4.63944        -0.000111      0.000142      0.003110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243113 eV

  energy  without entropy=       -6.77243113  energy(sigma->0) =       -6.77243113
 d Force =-0.2650476E-05[-0.268E-05,-0.262E-05]  d Energy =-0.4256638E-06-0.222E-05
 d Force =-0.1600142E-05[ 0.225E-03,-0.228E-03]  d Ewald  =-0.1600164E-05 0.214E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1351: real time      0.1351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772431  see above
  kinetic energy EKIN   =         0.001422
  kin. lattice  EKIN_LAT=         0.000000  (temperature   16.50 K)
  nose potential ES     =        -0.003201
  nose kinetic   EPS    =         0.003028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771182 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      0.0827: real time      0.0827
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1177: real time      1.1192


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0674
    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      0.1031: real time      0.1032
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3394: real time      0.3395

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4824989E-06  (-0.1507599E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.47260E-03    rms(broyden)= 0.46854E-03
  rms(prec ) = 0.53846E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547813
  -Hartree energ DENC   =       -27.44123592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254770
  PAW double counting   =        23.35493149      -23.40632159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151621
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242996 eV

  energy without entropy =       -6.77242996  energy(sigma->0) =       -6.77242996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0503
    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      0.1239: real time      0.1240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7114511E-06  (-0.3446328E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547813
  -Hartree energ DENC   =       -27.44123509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254741
  PAW double counting   =        23.35487006      -23.40626023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243068 eV

  energy without entropy =       -6.77243068  energy(sigma->0) =       -6.77243068


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057586930   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680244981   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377341949
 Fermi energy:       -10.2278062433

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3835      0.00000
      4       0.9513      0.00000
      5       0.9539      0.00000
      6       1.3505      0.00000
      7       1.3782      0.00000
      8       1.3860      0.00000
      9       1.9307      0.00000
     10       2.2586      0.00000
     11       2.2768      0.00000
     12       2.7114      0.00000
     13       2.7171      0.00000
     14       2.7502      0.00000
     15       2.8489      0.00000
     16       2.8693      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.320  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.015  -0.358   0.099
 -0.410   0.058   0.002   0.051  -0.014
 -0.015   0.002   0.000   0.002  -0.001
 -0.358   0.051   0.002   0.044  -0.012
  0.099  -0.014  -0.001  -0.012   0.003


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0829: real time      0.0829
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0947: real time      0.0947
    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      -1.36256    -2.69956    15.10759    -0.21090     0.76107    -4.91921
  Hartree     8.55541     8.39870    10.48713    -0.02428     0.08763    -0.56639
  E(xc)      -5.96291    -5.97810    -5.77437    -0.00241     0.00872    -0.05637
  Local     -16.49196   -15.54661   -28.13870     0.14825    -0.53503     3.45817
  n-local    -5.42424    -5.35832    -6.23551     0.01043    -0.03768     0.24351
  augment     0.27278     0.27775     0.21195     0.00079    -0.00284     0.01827
  Kinetic    20.37606    20.86933    14.29566     0.07817    -0.28222     1.82416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02767    -0.02707    -0.03650     0.00005    -0.00034     0.00214
  in kB      -0.04433    -0.04337    -0.05848     0.00008    -0.00054     0.00342
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.040      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.547E+01 -.846E+00 -.197E+02   -.682E+01 0.105E+01 0.246E+02   0.135E+01 -.209E+00 -.487E+01   -.976E-04 0.152E-04 -.224E-04
   -.547E+01 0.846E+00 0.197E+02   0.682E+01 -.105E+01 -.246E+02   -.135E+01 0.209E+00 0.487E+01   0.976E-04 -.152E-04 0.224E-04
 -----------------------------------------------------------------------------------------------
   0.804E-11 -.969E-11 -.409E-10   0.000E+00 0.000E+00 0.000E+00   -.323E-11 0.298E-11 -.454E-11   -.662E-11 0.114E-10 0.348E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89995      5.01548      5.36107         0.000091     -0.000137     -0.003117
      5.10005      4.98452      4.63893        -0.000091      0.000137      0.003117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243068 eV

  energy  without entropy=       -6.77243068  energy(sigma->0) =       -6.77243068
 d Force =-0.2750180E-05[-0.279E-05,-0.271E-05]  d Energy =-0.4494972E-06-0.230E-05
 d Force =-0.1570671E-05[ 0.239E-03,-0.242E-03]  d Ewald  =-0.1580538E-05 0.987E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772431  see above
  kinetic energy EKIN   =         0.001522
  kin. lattice  EKIN_LAT=         0.000000  (temperature   17.66 K)
  nose potential ES     =        -0.005007
  nose kinetic   EPS    =         0.004732
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771184 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      0.0828: 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      1.1176: real time      1.1192


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      0.3383: real time      0.3384

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5163694E-06  (-0.1626096E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.49075E-03    rms(broyden)= 0.48654E-03
  rms(prec ) = 0.55899E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547974
  -Hartree energ DENC   =       -27.44123730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254796
  PAW double counting   =        23.35483279      -23.40622291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242945 eV

  energy without entropy =       -6.77242945  energy(sigma->0) =       -6.77242945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0495: real time      0.0497
    SETDIJ:  cpu time      0.0476: 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      0.1235: real time      0.1237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7672301E-06  (-0.3743770E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04547974
  -Hartree energ DENC   =       -27.44122071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254533
  PAW double counting   =        23.35471566      -23.40610579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153087
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243022 eV

  energy without entropy =       -6.77243022  energy(sigma->0) =       -6.77243022


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.3057654368   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680349977   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1377304391
 Fermi energy:       -10.2278127293

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1680      0.00000
      3       0.3835      0.00000
      4       0.9513      0.00000
      5       0.9539      0.00000
      6       1.3504      0.00000
      7       1.3783      0.00000
      8       1.3859      0.00000
      9       1.9306      0.00000
     10       2.2587      0.00000
     11       2.2767      0.00000
     12       2.7108      0.00000
     13       2.7172      0.00000
     14       2.7508      0.00000
     15       2.8489      0.00000
     16       2.8693      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.320  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.015  -0.359   0.097
 -0.410   0.058   0.002   0.051  -0.014
 -0.015   0.002   0.000   0.002  -0.001
 -0.359   0.051   0.002   0.044  -0.012
  0.097  -0.014  -0.001  -0.012   0.003


------------------------ 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      0.0131: real time      0.0131
    STRESS:  cpu time      0.0828: real time      0.0828
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      -1.41298    -2.70078    15.15924    -0.20311     0.74791    -4.83479
  Hartree     8.54950     8.39856    10.49319    -0.02338     0.08611    -0.55667
  E(xc)      -5.96348    -5.97811    -5.77378    -0.00232     0.00857    -0.05540
  Local     -16.45630   -15.54575   -28.17522     0.14277    -0.52577     3.39882
  n-local    -5.42176    -5.35826    -6.23805     0.01004    -0.03702     0.23933
  augment     0.27296     0.27775     0.21176     0.00076    -0.00279     0.01796
  Kinetic    20.39469    20.86978    14.27660     0.07528    -0.27733     1.79283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02763    -0.02706    -0.03653     0.00005    -0.00033     0.00208
  in kB      -0.04428    -0.04336    -0.05852     0.00007    -0.00053     0.00333
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.040      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.537E+01 -.830E+00 -.198E+02   -.669E+01 0.104E+01 0.246E+02   0.132E+01 -.205E+00 -.488E+01   -.102E-03 0.160E-04 -.197E-04
   -.537E+01 0.830E+00 0.198E+02   0.669E+01 -.104E+01 -.246E+02   -.132E+01 0.205E+00 0.488E+01   0.102E-03 -.160E-04 0.197E-04
 -----------------------------------------------------------------------------------------------
   0.145E-10 0.152E-10 -.637E-10   0.000E+00 0.000E+00 0.000E+00   0.288E-11 -.141E-11 -.198E-11   -.136E-10 -.597E-11 0.522E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90181      5.01519      5.36160         0.000065     -0.000130     -0.003128
      5.09819      4.98481      4.63840        -0.000065      0.000130      0.003128
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243022 eV

  energy  without entropy=       -6.77243022  energy(sigma->0) =       -6.77243022
 d Force =-0.2894801E-05[-0.295E-05,-0.284E-05]  d Energy =-0.4605904E-06-0.243E-05
 d Force =-0.1605526E-05[ 0.258E-03,-0.261E-03]  d Ewald  =-0.1605546E-05 0.195E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1362: real time      0.1363


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.001655
  kin. lattice  EKIN_LAT=         0.000000  (temperature   19.21 K)
  nose potential ES     =        -0.007212
  nose kinetic   EPS    =         0.006802
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771185 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      0.0830: real time      0.0830
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.1178: real time      1.1193


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0473: real time      0.0473
     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      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3404: real time      0.3405

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5630042E-06  (-0.1781311E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Broyden mixing:
  rms(total) = 0.51332E-03    rms(broyden)= 0.50894E-03
  rms(prec ) = 0.58456E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548147
  -Hartree energ DENC   =       -27.44124064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254855
  PAW double counting   =        23.35468091      -23.40607106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242889 eV

  energy without entropy =       -6.77242889  energy(sigma->0) =       -6.77242889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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) :-0.8361986E-06  (-0.4161177E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548147
  -Hartree energ DENC   =       -27.44119870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254222
  PAW double counting   =        23.35448801      -23.40587804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155111
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242972 eV

  energy without entropy =       -6.77242972  energy(sigma->0) =       -6.77242972


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3057755565   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680917847   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1376837718
 Fermi energy:       -10.2278228793

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1681      0.00000
      3       0.3836      0.00000
      4       0.9512      0.00000
      5       0.9539      0.00000
      6       1.3502      0.00000
      7       1.3785      0.00000
      8       1.3858      0.00000
      9       1.9304      0.00000
     10       2.2588      0.00000
     11       2.2766      0.00000
     12       2.7100      0.00000
     13       2.7171      0.00000
     14       2.7516      0.00000
     15       2.8488      0.00000
     16       2.8693      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.320  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.337
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.015  -0.359   0.095
 -0.410   0.058   0.002   0.051  -0.013
 -0.015   0.002   0.000   0.002  -0.000
 -0.359   0.051   0.002   0.045  -0.012
  0.095  -0.013  -0.000  -0.012   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1318: real time      0.1319
    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      0.0117: real time      0.0117
    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      -1.46482    -2.70203    15.21233    -0.19509     0.73403    -4.74588
  Hartree     8.54342     8.39841    10.49942    -0.02246     0.08451    -0.54642
  E(xc)      -5.96408    -5.97813    -5.77316    -0.00223     0.00841    -0.05436
  Local     -16.41964   -15.54487   -28.21277     0.13714    -0.51601     3.33630
  n-local    -5.41920    -5.35820    -6.24067     0.00965    -0.03634     0.23492
  augment     0.27315     0.27776     0.21157     0.00073    -0.00274     0.01763
  Kinetic    20.41384    20.87025    14.25700     0.07231    -0.27218     1.75982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02759    -0.02706    -0.03655     0.00004    -0.00032     0.00201
  in kB      -0.04421    -0.04335    -0.05856     0.00006    -0.00051     0.00322
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.526E+01 -.814E+00 -.198E+02   -.656E+01 0.101E+01 0.247E+02   0.130E+01 -.201E+00 -.488E+01   -.109E-03 0.170E-04 -.148E-04
   -.526E+01 0.814E+00 0.198E+02   0.656E+01 -.101E+01 -.247E+02   -.130E+01 0.201E+00 0.488E+01   0.109E-03 -.170E-04 0.148E-04
 -----------------------------------------------------------------------------------------------
   0.195E-10 -.168E-10 -.913E-10   0.000E+00 0.000E+00 0.000E+00   -.146E-11 -.299E-11 -.102E-10   -.181E-10 0.159E-10 0.752E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90375      5.01489      5.36213         0.000034     -0.000120     -0.003145
      5.09625      4.98511      4.63787        -0.000034      0.000120      0.003145
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242972 eV

  energy  without entropy=       -6.77242972  energy(sigma->0) =       -6.77242972
 d Force =-0.3094094E-05[-0.317E-05,-0.302E-05]  d Energy =-0.4940357E-06-0.260E-05
 d Force =-0.1736041E-05[ 0.283E-03,-0.286E-03]  d Ewald  =-0.1736064E-05 0.228E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1351: real time      0.1351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772430  see above
  kinetic energy EKIN   =         0.001828
  kin. lattice  EKIN_LAT=         0.000000  (temperature   21.21 K)
  nose potential ES     =        -0.009816
  nose kinetic   EPS    =         0.009232
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771187 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      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1161: real time      1.1176


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0675
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0261: real time      0.0262
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0953: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      0.3395: real time      0.3398

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6047797E-06  (-0.1981687E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.54111E-03    rms(broyden)= 0.53652E-03
  rms(prec ) = 0.61603E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548321
  -Hartree energ DENC   =       -27.44124731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254969
  PAW double counting   =        23.35447041      -23.40586062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151010
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242828 eV

  energy without entropy =       -6.77242828  energy(sigma->0) =       -6.77242828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0261: real time      0.0262
       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) :-0.9302005E-06  (-0.4713740E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548321
  -Hartree energ DENC   =       -27.44117192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253850
  PAW double counting   =        23.35418127      -23.40557117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157553
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242921 eV

  energy without entropy =       -6.77242921  energy(sigma->0) =       -6.77242921


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3800     alpha+bet : -0.0552

 val. band max:      -10.3057877626   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682028408   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1375849219
 Fermi energy:       -10.2278354620

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1682      0.00000
      3       0.3837      0.00000
      4       0.9511      0.00000
      5       0.9539      0.00000
      6       1.3499      0.00000
      7       1.3785      0.00000
      8       1.3856      0.00000
      9       1.9302      0.00000
     10       2.2587      0.00000
     11       2.2763      0.00000
     12       2.7092      0.00000
     13       2.7171      0.00000
     14       2.7524      0.00000
     15       2.8486      0.00000
     16       2.8692      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.017  -0.005
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.017   0.001  -0.320  -0.005
 -0.002  -0.005  -0.000  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.014  -0.360   0.093
 -0.410   0.058   0.002   0.051  -0.013
 -0.014   0.002   0.000   0.002  -0.000
 -0.360   0.051   0.002   0.045  -0.012
  0.093  -0.013  -0.000  -0.012   0.003


------------------------ 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      0.0830: real time      0.0830
    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      -1.51846    -2.70332    15.26726    -0.18680     0.71928    -4.65149
  Hartree     8.53713     8.39827    10.50587    -0.02150     0.08281    -0.53554
  E(xc)      -5.96469    -5.97814    -5.77253    -0.00213     0.00824    -0.05327
  Local     -16.38171   -15.54396   -28.25163     0.13130    -0.50564     3.26993
  n-local    -5.41656    -5.35814    -6.24338     0.00924    -0.03561     0.23025
  augment     0.27335     0.27777     0.21137     0.00069    -0.00269     0.01728
  Kinetic    20.43365    20.87073    14.23673     0.06923    -0.26670     1.72478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02755    -0.02705    -0.03657     0.00003    -0.00031     0.00194
  in kB      -0.04414    -0.04334    -0.05859     0.00005    -0.00049     0.00311
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.039      -0.043      -0.058      -0.001      -0.001       0.005

 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 -.796E+00 -.198E+02   -.642E+01 0.993E+00 0.247E+02   0.127E+01 -.196E+00 -.489E+01   -.117E-03 0.183E-04 -.897E-05
   -.515E+01 0.796E+00 0.198E+02   0.642E+01 -.993E+00 -.247E+02   -.127E+01 0.196E+00 0.489E+01   0.117E-03 -.183E-04 0.897E-05
 -----------------------------------------------------------------------------------------------
   0.282E-10 0.225E-10 -.118E-09   0.000E+00 0.000E+00 0.000E+00   -.748E-11 0.211E-11 -.194E-10   -.253E-10 -.458E-11 0.966E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90581      5.01456      5.36269        -0.000006     -0.000108     -0.003164
      5.09419      4.98544      4.63731         0.000006      0.000108      0.003164
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242921 eV

  energy  without entropy=       -6.77242921  energy(sigma->0) =       -6.77242921
 d Force =-0.3363058E-05[-0.346E-05,-0.327E-05]  d Energy =-0.5107778E-06-0.285E-05
 d Force =-0.1736360E-05[ 0.315E-03,-0.318E-03]  d Ewald  =-0.1736387E-05 0.266E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1351: real time      0.1351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789202               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.772429  see above
  kinetic energy EKIN   =         0.002049
  kin. lattice  EKIN_LAT=         0.000000  (temperature   23.78 K)
  nose potential ES     =        -0.012815
  nose kinetic   EPS    =         0.012007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771188 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      0.0093: real time      0.0094
     LOOP+:  cpu time      1.1187: real time      1.1203


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0679
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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      0.3385: real time      0.3386

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6740343E-06  (-0.2238596E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.57521E-03    rms(broyden)= 0.57035E-03
  rms(prec ) = 0.65458E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548510
  -Hartree energ DENC   =       -27.44125456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255098
  PAW double counting   =        23.35418346      -23.40557373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242761 eV

  energy without entropy =       -6.77242761  energy(sigma->0) =       -6.77242761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3220: real time      0.3221

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1065928E-05  (-0.5414600E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.37998E-03    rms(broyden)= 0.37949E-03
  rms(prec ) = 0.44090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8008
  2.8008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548510
  -Hartree energ DENC   =       -27.44114587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253492
  PAW double counting   =        23.35379671      -23.40518646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159949
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242867 eV

  energy without entropy =       -6.77242867  energy(sigma->0) =       -6.77242867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0261: real time      0.0261
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      0.3232: real time      0.3233

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1565765E-05  (-0.4721414E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.35379E-04    rms(broyden)= 0.35030E-04
  rms(prec ) = 0.64650E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8548
  1.0242  2.6854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548510
  -Hartree energ DENC   =       -27.44125867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255071
  PAW double counting   =        23.35380234      -23.40519267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150347
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243024 eV

  energy without entropy =       -6.77243024  energy(sigma->0) =       -6.77243024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0476: real time      0.0476
     EDDAV:  cpu time      0.0262: real time      0.0262
       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) :-0.6590345E-06  (-0.5789005E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548510
  -Hartree energ DENC   =       -27.44125180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254931
  PAW double counting   =        23.35377601      -23.40516629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243090 eV

  energy without entropy =       -6.77243090  energy(sigma->0) =       -6.77243090


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3802     alpha+bet : -0.0552

 val. band max:      -10.3057548232   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683809595   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1373738637
 Fermi energy:       -10.2278020274

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1684      0.00000
      3       0.3834      0.00000
      4       0.9509      0.00000
      5       0.9536      0.00000
      6       1.3501      0.00000
      7       1.3783      0.00000
      8       1.3855      0.00000
      9       1.9297      0.00000
     10       2.2585      0.00000
     11       2.2762      0.00000
     12       2.7096      0.00000
     13       2.7166      0.00000
     14       2.7511      0.00000
     15       2.8489      0.00000
     16       2.8694      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.005
 -0.002  -0.004  -0.000  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.014  -0.361   0.091
 -0.410   0.058   0.002   0.051  -0.013
 -0.014   0.002   0.000   0.002  -0.000
 -0.361   0.051   0.002   0.045  -0.011
  0.091  -0.013  -0.000  -0.011   0.003


------------------------ 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      0.0828: real time      0.0828
    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      -1.57427    -2.70467    15.32443    -0.17816     0.70348    -4.55050
  Hartree     8.53065     8.39810    10.51249    -0.02052     0.08101    -0.52404
  E(xc)      -5.96523    -5.97816    -5.77199    -0.00205     0.00808    -0.05230
  Local     -16.34236   -15.54300   -28.29192     0.12525    -0.49457     3.19914
  n-local    -5.41383    -5.35808    -6.24618     0.00881    -0.03483     0.22528
  augment     0.27355     0.27777     0.21116     0.00066    -0.00263     0.01691
  Kinetic    20.45398    20.87122    14.21589     0.06607    -0.26092     1.68779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02776    -0.02707    -0.03639     0.00006    -0.00037     0.00229
  in kB      -0.04448    -0.04337    -0.05830     0.00010    -0.00059     0.00367
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.038      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.503E+01 -.777E+00 -.199E+02   -.627E+01 0.969E+00 0.248E+02   0.124E+01 -.192E+00 -.490E+01   -.776E-05 0.143E-05 0.541E-06
   -.503E+01 0.777E+00 0.199E+02   0.627E+01 -.969E+00 -.248E+02   -.124E+01 0.192E+00 0.490E+01   0.776E-05 -.143E-05 -.541E-06
 -----------------------------------------------------------------------------------------------
   -.595E-11 -.573E-12 0.244E-10   0.000E+00 0.000E+00 0.000E+00   -.733E-11 0.184E-11 0.712E-11   0.446E-11 0.629E-12 -.185E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90800      5.01422      5.36326         0.000718     -0.000211     -0.002987
      5.09200      4.98578      4.63674        -0.000718      0.000211      0.002987
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243090 eV

  energy  without entropy=       -6.77243090  energy(sigma->0) =       -6.77243090
 d Force =-0.1871057E-05[-0.148E-06,-0.359E-05]  d Energy = 0.1686492E-05-0.356E-05
 d Force =-0.1886334E-05[ 0.356E-03,-0.360E-03]  d Ewald  =-0.1886370E-05 0.360E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772431  see above
  kinetic energy EKIN   =         0.002335
  kin. lattice  EKIN_LAT=         0.000000  (temperature   27.10 K)
  nose potential ES     =        -0.016205
  nose kinetic   EPS    =         0.015112
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771189 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      0.0829: 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      1.7660: real time      1.7678


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0672
    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
    CHARGE:  cpu time      0.1032: real time      0.1032
    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) : 0.6856125E-06  (-0.2555735E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.63073E-03    rms(broyden)= 0.62628E-03
  rms(prec ) = 0.70265E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548702
  -Hartree energ DENC   =       -27.44124260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254787
  PAW double counting   =        23.35371484      -23.40510505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151805
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242955 eV

  energy without entropy =       -6.77242955  energy(sigma->0) =       -6.77242955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    SETDIJ:  cpu time      0.0476: real time      0.0476
     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) :-0.9714734E-06  (-0.6418440E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548702
  -Hartree energ DENC   =       -27.44120453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254189
  PAW double counting   =        23.35351972      -23.40490957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155147
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243052 eV

  energy without entropy =       -6.77243052  energy(sigma->0) =       -6.77243052


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3792     alpha+bet : -0.0552

 val. band max:      -10.3057757371   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673938135   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1383819236
 Fermi energy:       -10.2278223545

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1674      0.00000
      3       0.3829      0.00000
      4       0.9521      0.00000
      5       0.9540      0.00000
      6       1.3528      0.00000
      7       1.3778      0.00000
      8       1.3866      0.00000
      9       1.9294      0.00000
     10       2.2612      0.00000
     11       2.2784      0.00000
     12       2.7139      0.00000
     13       2.7168      0.00000
     14       2.7476      0.00000
     15       2.8504      0.00000
     16       2.8694      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.005
 -0.002  -0.004  -0.000  -0.005  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.014  -0.361   0.089
 -0.410   0.058   0.002   0.051  -0.013
 -0.014   0.002   0.000   0.002  -0.000
 -0.361   0.051   0.002   0.045  -0.011
  0.089  -0.013  -0.000  -0.011   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1326: real time      0.1327
    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      0.0115: real time      0.0115
    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      -1.63273    -2.70608    15.38430    -0.16912     0.68642    -4.44150
  Hartree     8.52373     8.39794    10.51959    -0.01947     0.07903    -0.51136
  E(xc)      -5.96601    -5.97817    -5.77118    -0.00193     0.00785    -0.05082
  Local     -16.30091   -15.54201   -28.33439     0.11888    -0.48254     3.12229
  n-local    -5.41093    -5.35801    -6.24915     0.00836    -0.03398     0.21985
  augment     0.27377     0.27778     0.21094     0.00063    -0.00256     0.01651
  Kinetic    20.47582    20.87176    14.19354     0.06268    -0.25452     1.64689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02751    -0.02705    -0.03661     0.00003    -0.00029     0.00186
  in kB      -0.04408    -0.04333    -0.05866     0.00004    -0.00046     0.00297
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.037      -0.043      -0.058      -0.001      -0.001       0.005

 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
 -----------------------------------------------------------------------------------------------
   0.490E+01 -.757E+00 -.199E+02   -.611E+01 0.944E+00 0.248E+02   0.121E+01 -.187E+00 -.491E+01   -.117E-03 0.178E-04 -.139E-04
   -.490E+01 0.757E+00 0.199E+02   0.611E+01 -.944E+00 -.248E+02   -.121E+01 0.187E+00 0.491E+01   0.117E-03 -.178E-04 0.139E-04
 -----------------------------------------------------------------------------------------------
   0.194E-11 -.209E-11 0.274E-11   0.000E+00 0.000E+00 0.000E+00   0.451E-11 -.208E-12 -.625E-11   -.136E-11 0.255E-11 -.272E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91036      5.01385      5.36386        -0.000115     -0.000071     -0.003227
      5.08964      4.98615      4.63614         0.000115      0.000071      0.003227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243052 eV

  energy  without entropy=       -6.77243052  energy(sigma->0) =       -6.77243052
 d Force =-0.2217684E-05[-0.437E-05,-0.628E-07]  d Energy =-0.3731736E-06-0.184E-05
 d Force =-0.1925314E-05[ 0.409E-03,-0.413E-03]  d Ewald  =-0.1925350E-05 0.360E-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  =        -6.772431  see above
  kinetic energy EKIN   =         0.002701
  kin. lattice  EKIN_LAT=         0.000000  (temperature   31.34 K)
  nose potential ES     =        -0.019983
  nose kinetic   EPS    =         0.018524
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771188 eV

  maximum distance moved by ions :      0.26E-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      0.0831
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.1177: real time      1.1191


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0677
    SETDIJ:  cpu time      0.0478: 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      0.1011: real time      0.1011
    MIXING:  cpu time      0.0953: real time      0.0953
    --------------------------------------------
      LOOP:  cpu time      0.3381: real time      0.3383

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1597670E-05  (-0.2993262E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418913 magnetization 

 Broyden mixing:
  rms(total) = 0.66690E-03    rms(broyden)= 0.66130E-03
  rms(prec ) = 0.75577E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548912
  -Hartree energ DENC   =       -27.44125894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255087
  PAW double counting   =        23.35323599      -23.40462634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150509
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242795 eV

  energy without entropy =       -6.77242795  energy(sigma->0) =       -6.77242795


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0500
    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      0.1028: real time      0.1028
    MIXING:  cpu time      0.0957: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time      0.3223: real time      0.3225

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1189670E-05  (-0.6872021E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.43900E-03    rms(broyden)= 0.43844E-03
  rms(prec ) = 0.50625E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8037
  2.8037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548912
  -Hartree energ DENC   =       -27.44129079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255574
  PAW double counting   =        23.35299391      -23.40438435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61147920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242914 eV

  energy without entropy =       -6.77242914  energy(sigma->0) =       -6.77242914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1093: real time      0.1093
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      0.3371: real time      0.3372

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1262799E-05  (-0.6300037E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.40491E-04    rms(broyden)= 0.40091E-04
  rms(prec ) = 0.69052E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8548
  1.0269  2.6826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548912
  -Hartree energ DENC   =       -27.44124909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254835
  PAW double counting   =        23.35250971      -23.40389996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243041 eV

  energy without entropy =       -6.77243041  energy(sigma->0) =       -6.77243041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0490: real time      0.0490
     EDDAV:  cpu time      0.0266: real time      0.0266
       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) :-0.6451891E-06  (-0.6089245E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04548912
  -Hartree energ DENC   =       -27.44124990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254825
  PAW double counting   =        23.35255237      -23.40394263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243105 eV

  energy without entropy =       -6.77243105  energy(sigma->0) =       -6.77243105


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3791     alpha+bet : -0.0552

 val. band max:      -10.3057573425   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672999583   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384573842
 Fermi energy:       -10.2277971621

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1673      0.00000
      3       0.3836      0.00000
      4       0.9514      0.00000
      5       0.9541      0.00000
      6       1.3514      0.00000
      7       1.3800      0.00000
      8       1.3861      0.00000
      9       1.9297      0.00000
     10       2.2612      0.00000
     11       2.2776      0.00000
     12       2.7100      0.00000
     13       2.7173      0.00000
     14       2.7523      0.00000
     15       2.8503      0.00000
     16       2.8706      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.013  -0.362   0.086
 -0.410   0.058   0.002   0.051  -0.012
 -0.013   0.002   0.000   0.002  -0.000
 -0.362   0.051   0.002   0.045  -0.011
  0.086  -0.012  -0.000  -0.011   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0118: real time      0.0118
    FORNL :  cpu time      0.0132: real time      0.0132
    STRESS:  cpu time      0.0835: real time      0.0841
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      -1.69421    -2.70757    15.44727    -0.15961     0.66788    -4.32304
  Hartree     8.51659     8.39776    10.52690    -0.01838     0.07691    -0.49784
  E(xc)      -5.96660    -5.97819    -5.77059    -0.00183     0.00768    -0.04968
  Local     -16.25754   -15.54095   -28.37879     0.11220    -0.46954     3.03923
  n-local    -5.40792    -5.35794    -6.25224     0.00789    -0.03307     0.21402
  augment     0.27400     0.27778     0.21071     0.00059    -0.00249     0.01607
  Kinetic    20.49826    20.87229    14.17054     0.05919    -0.24771     1.60341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02769    -0.02707    -0.03646     0.00006    -0.00034     0.00217
  in kB      -0.04436    -0.04337    -0.05841     0.00009    -0.00055     0.00347
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.036      -0.043      -0.058      -0.001      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.476E+01 -.736E+00 -.199E+02   -.594E+01 0.917E+00 0.248E+02   0.117E+01 -.182E+00 -.492E+01   -.115E-04 0.199E-05 0.105E-05
   -.476E+01 0.736E+00 0.199E+02   0.594E+01 -.917E+00 -.248E+02   -.117E+01 0.182E+00 0.492E+01   0.115E-04 -.199E-05 -.105E-05
 -----------------------------------------------------------------------------------------------
   0.752E-12 -.429E-12 -.416E-11   0.000E+00 0.000E+00 0.000E+00   0.668E-11 0.545E-11 0.625E-11   -.531E-12 0.450E-12 0.322E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91290      5.01346      5.36450         0.000708     -0.000189     -0.003025
      5.08710      4.98654      4.63550        -0.000708      0.000189      0.003025
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243105 eV

  energy  without entropy=       -6.77243105  energy(sigma->0) =       -6.77243105
 d Force =-0.2339907E-05[-0.742E-07,-0.461E-05]  d Energy = 0.5285147E-06-0.287E-05
 d Force =-0.2097979E-05[ 0.476E-03,-0.480E-03]  d Ewald  =-0.2098029E-05 0.499E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772431  see above
  kinetic energy EKIN   =         0.003171
  kin. lattice  EKIN_LAT=         0.000000  (temperature   36.80 K)
  nose potential ES     =        -0.024140
  nose kinetic   EPS    =         0.022214
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771187 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      0.0095: real time      0.0095
     LOOP+:  cpu time      1.7927: real time      1.7956


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0678
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3452: real time      0.3453

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1924721E-05  (-0.3519929E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418904 magnetization 

 Broyden mixing:
  rms(total) = 0.74102E-03    rms(broyden)= 0.73578E-03
  rms(prec ) = 0.82600E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549130
  -Hartree energ DENC   =       -27.44125022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254905
  PAW double counting   =        23.35260771      -23.40399800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151475
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242848 eV

  energy without entropy =       -6.77242848  energy(sigma->0) =       -6.77242848


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0488: real time      0.0489
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3273

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1208399E-05  (-0.8684666E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.48902E-03    rms(broyden)= 0.48846E-03
  rms(prec ) = 0.55213E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7971
  2.7971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549130
  -Hartree energ DENC   =       -27.44119587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254044
  PAW double counting   =        23.35228375      -23.40367353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242969 eV

  energy without entropy =       -6.77242969  energy(sigma->0) =       -6.77242969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    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      0.1035: real time      0.1036
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3263: real time      0.3265

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1536219E-05  (-0.6995532E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.40664E-04    rms(broyden)= 0.40212E-04
  rms(prec ) = 0.65461E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8483
  1.0301  2.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549130
  -Hartree energ DENC   =       -27.44125238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254854
  PAW double counting   =        23.35178807      -23.40317842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243123 eV

  energy without entropy =       -6.77243123  energy(sigma->0) =       -6.77243123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0509
    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
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5103153E-06  (-0.5638583E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549130
  -Hartree energ DENC   =       -27.44124867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254776
  PAW double counting   =        23.35180020      -23.40319051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243174 eV

  energy without entropy =       -6.77243174  energy(sigma->0) =       -6.77243174


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3783     alpha+bet : -0.0552

 val. band max:      -10.3057591195   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665948477   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1391642718
 Fermi energy:       -10.2277947265

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1666      0.00000
      3       0.3834      0.00000
      4       0.9519      0.00000
      5       0.9543      0.00000
      6       1.3528      0.00000
      7       1.3806      0.00000
      8       1.3868      0.00000
      9       1.9295      0.00000
     10       2.2630      0.00000
     11       2.2789      0.00000
     12       2.7120      0.00000
     13       2.7174      0.00000
     14       2.7508      0.00000
     15       2.8515      0.00000
     16       2.8713      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.013  -0.362   0.084
 -0.410   0.058   0.002   0.051  -0.012
 -0.013   0.002   0.000   0.002  -0.000
 -0.362   0.051   0.002   0.045  -0.010
  0.084  -0.012  -0.000  -0.010   0.002


------------------------ 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      0.0131
    STRESS:  cpu time      0.0838: real time      0.0838
    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      -1.75919    -2.70914    15.51382    -0.14955     0.64754    -4.19322
  Hartree     8.50897     8.39758    10.53470    -0.01722     0.07457    -0.48289
  E(xc)      -5.96735    -5.97821    -5.76982    -0.00172     0.00744    -0.04819
  Local     -16.21160   -15.53984   -28.42585     0.10514    -0.45524     2.94795
  n-local    -5.40472    -5.35786    -6.25552     0.00740    -0.03206     0.20760
  augment     0.27424     0.27779     0.21046     0.00056    -0.00241     0.01558
  Kinetic    20.52224    20.87287    14.14598     0.05546    -0.24017     1.55526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02766    -0.02707    -0.03649     0.00005    -0.00033     0.00211
  in kB      -0.04431    -0.04338    -0.05846     0.00009    -0.00053     0.00337
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.05 kB
  Total+kin.    -0.034      -0.043      -0.058      -0.002      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.461E+01 -.712E+00 -.200E+02   -.575E+01 0.887E+00 0.249E+02   0.114E+01 -.176E+00 -.493E+01   -.142E-04 0.234E-05 -.644E-06
   -.461E+01 0.712E+00 0.200E+02   0.575E+01 -.887E+00 -.249E+02   -.114E+01 0.176E+00 0.493E+01   0.142E-04 -.234E-05 0.644E-06
 -----------------------------------------------------------------------------------------------
   0.608E-12 0.121E-12 -.233E-11   0.000E+00 0.000E+00 0.000E+00   -.106E-11 -.660E-11 -.236E-12   -.501E-12 -.159E-12 0.177E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91567      5.01302      5.36516         0.000690     -0.000176     -0.003045
      5.08433      4.98698      4.63484        -0.000690      0.000176      0.003045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243174 eV

  energy  without entropy=       -6.77243174  energy(sigma->0) =       -6.77243174
 d Force =-0.1510009E-07[-0.818E-07, 0.516E-07]  d Energy = 0.6850239E-06-0.700E-06
 d Force =-0.2177832E-05[ 0.564E-03,-0.568E-03]  d Ewald  =-0.2177893E-05 0.610E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1368: 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  =        -6.772432  see above
  kinetic energy EKIN   =         0.003780
  kin. lattice  EKIN_LAT=         0.000000  (temperature   43.86 K)
  nose potential ES     =        -0.028671
  nose kinetic   EPS    =         0.026141
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771182 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      0.0834: real time      0.0834
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.7874: real time      1.7893


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0488: real time      0.0488
     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      0.0969: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3199740E-05  (-0.4224754E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.81354E-03    rms(broyden)= 0.80778E-03
  rms(prec ) = 0.90701E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549362
  -Hartree energ DENC   =       -27.44124807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254880
  PAW double counting   =        23.35179153      -23.40318182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151852
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242803 eV

  energy without entropy =       -6.77242803  energy(sigma->0) =       -6.77242803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0498: real time      0.0499
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0264: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3271: real time      0.3272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1465285E-05  (-0.1003227E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.53490E-03    rms(broyden)= 0.53429E-03
  rms(prec ) = 0.60406E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7837
  2.7837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549362
  -Hartree energ DENC   =       -27.44118243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253822
  PAW double counting   =        23.35141761      -23.40280726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242949 eV

  energy without entropy =       -6.77242949  energy(sigma->0) =       -6.77242949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    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
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.0983: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3284: real time      0.3285

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1640395E-05  (-0.8344536E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.42724E-04    rms(broyden)= 0.42218E-04
  rms(prec ) = 0.70159E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8488
  1.0295  2.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549362
  -Hartree energ DENC   =       -27.44124919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254807
  PAW double counting   =        23.35079259      -23.40218298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151967
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243113 eV

  energy without entropy =       -6.77243113  energy(sigma->0) =       -6.77243113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0505
    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
    --------------------------------------------
      LOOP:  cpu time      0.1254: real time      0.1256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5295468E-06  (-0.6376801E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549362
  -Hartree energ DENC   =       -27.44124735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254752
  PAW double counting   =        23.35081219      -23.40220254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152154
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243166 eV

  energy without entropy =       -6.77243166  energy(sigma->0) =       -6.77243166


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3780     alpha+bet : -0.0552

 val. band max:      -10.3057607685   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1662874550   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1394733134
 Fermi energy:       -10.2277932782

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1663      0.00000
      3       0.3835      0.00000
      4       0.9520      0.00000
      5       0.9544      0.00000
      6       1.3529      0.00000
      7       1.3815      0.00000
      8       1.3868      0.00000
      9       1.9293      0.00000
     10       2.2640      0.00000
     11       2.2791      0.00000
     12       2.7112      0.00000
     13       2.7177      0.00000
     14       2.7521      0.00000
     15       2.8518      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.012  -0.363   0.081
 -0.410   0.058   0.002   0.051  -0.011
 -0.012   0.002   0.000   0.002  -0.000
 -0.363   0.051   0.002   0.045  -0.010
  0.081  -0.011  -0.000  -0.010   0.002


------------------------ 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      0.0838: real time      0.0838
    FORHAR:  cpu time      0.0115: real time      0.0115
    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      -1.82809    -2.71080    15.58439    -0.13889     0.62507    -4.04985
  Hartree     8.50089     8.39738    10.54298    -0.01599     0.07198    -0.46637
  E(xc)      -5.96814    -5.97823    -5.76902    -0.00160     0.00718    -0.04654
  Local     -16.16287   -15.53867   -28.47575     0.09764    -0.43944     2.84716
  n-local    -5.40132    -5.35778    -6.25900     0.00687    -0.03095     0.20050
  augment     0.27450     0.27779     0.21020     0.00052    -0.00232     0.01505
  Kinetic    20.54768    20.87349    14.11993     0.05150    -0.23183     1.50208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02761    -0.02708    -0.03653     0.00005    -0.00031     0.00202
  in kB      -0.04424    -0.04338    -0.05853     0.00008    -0.00050     0.00323
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.032      -0.043      -0.058      -0.002      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.444E+01 -.686E+00 -.200E+02   -.554E+01 0.855E+00 0.249E+02   0.110E+01 -.169E+00 -.493E+01   -.161E-04 0.265E-05 -.391E-06
   -.444E+01 0.686E+00 0.200E+02   0.554E+01 -.855E+00 -.249E+02   -.110E+01 0.169E+00 0.493E+01   0.161E-04 -.265E-05 0.391E-06
 -----------------------------------------------------------------------------------------------
   -.159E-12 -.219E-12 -.156E-12   0.000E+00 0.000E+00 0.000E+00   0.546E-11 -.446E-11 -.456E-11   0.224E-12 0.209E-12 0.215E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91871      5.01255      5.36587         0.000671     -0.000163     -0.003070
      5.08129      4.98745      4.63413        -0.000671      0.000163      0.003070
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243166 eV

  energy  without entropy=       -6.77243166  energy(sigma->0) =       -6.77243166
 d Force =-0.1477618E-07[-0.989E-07, 0.694E-07]  d Energy =-0.7482883E-07 0.601E-07
 d Force =-0.2322856E-05[ 0.677E-03,-0.682E-03]  d Ewald  =-0.2322936E-05 0.805E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772432  see above
  kinetic energy EKIN   =         0.004570
  kin. lattice  EKIN_LAT=         0.000000  (temperature   53.03 K)
  nose potential ES     =        -0.033565
  nose kinetic   EPS    =         0.030253
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771174 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      0.0868: real time      0.0868
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.7945: real time      1.7963


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0681
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0265: real time      0.0265
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3438: real time      0.3439

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4196377E-05  (-0.5141149E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418901 magnetization 

 Broyden mixing:
  rms(total) = 0.89733E-03    rms(broyden)= 0.89098E-03
  rms(prec ) = 0.10007E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549617
  -Hartree energ DENC   =       -27.44125197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254966
  PAW double counting   =        23.35081712      -23.40220744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151691
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242694 eV

  energy without entropy =       -6.77242694  energy(sigma->0) =       -6.77242694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    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      0.1037: real time      0.1037
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3258: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1868765E-05  (-0.1237007E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.59035E-03    rms(broyden)= 0.58969E-03
  rms(prec ) = 0.66662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7839
  2.7839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549617
  -Hartree energ DENC   =       -27.44117170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253685
  PAW double counting   =        23.35033907      -23.40172863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158700
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242881 eV

  energy without entropy =       -6.77242881  energy(sigma->0) =       -6.77242881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0487: real time      0.0489
     EDDAV:  cpu time      0.0263: real time      0.0264
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      0.3287: real time      0.3290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1976590E-05  (-0.1015768E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.46949E-04    rms(broyden)= 0.46387E-04
  rms(prec ) = 0.76960E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8486
  1.0281  2.6690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549617
  -Hartree energ DENC   =       -27.44125247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254862
  PAW double counting   =        23.34958465      -23.40097508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243078 eV

  energy without entropy =       -6.77243078  energy(sigma->0) =       -6.77243078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    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      0.1262: real time      0.1263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6051183E-06  (-0.7550298E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549617
  -Hartree energ DENC   =       -27.44125053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254801
  PAW double counting   =        23.34960918      -23.40099956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152109
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243139 eV

  energy without entropy =       -6.77243139  energy(sigma->0) =       -6.77243139


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3782     alpha+bet : -0.0552

 val. band max:      -10.3057605446   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664688504   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1392916942
 Fermi energy:       -10.2277934518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1665      0.00000
      3       0.3837      0.00000
      4       0.9518      0.00000
      5       0.9544      0.00000
      6       1.3523      0.00000
      7       1.3817      0.00000
      8       1.3864      0.00000
      9       1.9289      0.00000
     10       2.2640      0.00000
     11       2.2787      0.00000
     12       2.7094      0.00000
     13       2.7177      0.00000
     14       2.7538      0.00000
     15       2.8514      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.012  -0.364   0.077
 -0.410   0.058   0.002   0.051  -0.011
 -0.012   0.002   0.000   0.001  -0.000
 -0.364   0.051   0.001   0.046  -0.010
  0.077  -0.011  -0.000  -0.010   0.002


------------------------ 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      0.0842: real time      0.0842
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      -1.90131    -2.71257    15.65938    -0.12756     0.60007    -3.89036
  Hartree     8.49230     8.39718    10.55177    -0.01469     0.06910    -0.44800
  E(xc)      -5.96897    -5.97825    -5.76816    -0.00147     0.00690    -0.04471
  Local     -16.11110   -15.53742   -28.52879     0.08968    -0.42187     2.73503
  n-local    -5.39771    -5.35770    -6.26269     0.00631    -0.02971     0.19261
  augment     0.27478     0.27780     0.20992     0.00048    -0.00223     0.01445
  Kinetic    20.57472    20.87414    14.09224     0.04730    -0.22256     1.44291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02756    -0.02708    -0.03658     0.00005    -0.00029     0.00192
  in kB      -0.04415    -0.04339    -0.05861     0.00008    -0.00047     0.00308
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.029      -0.043      -0.058      -0.002      -0.001       0.006

 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
 -----------------------------------------------------------------------------------------------
   0.426E+01 -.657E+00 -.200E+02   -.531E+01 0.819E+00 0.250E+02   0.105E+01 -.162E+00 -.495E+01   -.179E-04 0.293E-05 -.711E-06
   -.426E+01 0.657E+00 0.200E+02   0.531E+01 -.819E+00 -.250E+02   -.105E+01 0.162E+00 0.495E+01   0.179E-04 -.293E-05 0.711E-06
 -----------------------------------------------------------------------------------------------
   0.235E-12 0.230E-12 -.600E-12   0.000E+00 0.000E+00 0.000E+00   -.110E-11 0.894E-11 0.207E-11   -.189E-12 -.200E-12 0.578E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92207      5.01202      5.36662         0.000641     -0.000147     -0.003095
      5.07793      4.98798      4.63338        -0.000641      0.000147      0.003095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243139 eV

  energy  without entropy=       -6.77243139  energy(sigma->0) =       -6.77243139
 d Force =-0.4280044E-07[-0.171E-06, 0.849E-07]  d Energy =-0.2754501E-06 0.233E-06
 d Force =-0.2553978E-05[ 0.824E-03,-0.829E-03]  d Ewald  =-0.2554083E-05 0.105E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772431  see above
  kinetic energy EKIN   =         0.005600
  kin. lattice  EKIN_LAT=         0.000000  (temperature   64.99 K)
  nose potential ES     =        -0.038809
  nose kinetic   EPS    =         0.034477
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771164 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      0.0835: 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      1.7916: real time      1.7935


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0489: 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      0.1030: real time      0.1031
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5393500E-05  (-0.6340062E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418899 magnetization 

 Broyden mixing:
  rms(total) = 0.99642E-03    rms(broyden)= 0.98938E-03
  rms(prec ) = 0.11112E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549884
  -Hartree energ DENC   =       -27.44125521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255058
  PAW double counting   =        23.34961559      -23.40100593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242539 eV

  energy without entropy =       -6.77242539  energy(sigma->0) =       -6.77242539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    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      0.1034: real time      0.1035
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3255: real time      0.3256

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2436384E-05  (-0.1531645E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.65568E-03    rms(broyden)= 0.65494E-03
  rms(prec ) = 0.74033E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7837
  2.7837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549884
  -Hartree energ DENC   =       -27.44115590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253485
  PAW double counting   =        23.34900840      -23.40039784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160260
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242782 eV

  energy without entropy =       -6.77242782  energy(sigma->0) =       -6.77242782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0510: real time      0.0511
    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      0.1038: real time      0.1039
    MIXING:  cpu time      0.0975: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2414579E-05  (-0.1252238E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.52029E-04    rms(broyden)= 0.51403E-04
  rms(prec ) = 0.85182E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8484
  1.0277  2.6692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549884
  -Hartree energ DENC   =       -27.44125827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254962
  PAW double counting   =        23.34812795      -23.39951843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243024 eV

  energy without entropy =       -6.77243024  energy(sigma->0) =       -6.77243024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: 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      0.1254: real time      0.1255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7066894E-06  (-0.9265548E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04549884
  -Hartree energ DENC   =       -27.44125506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254877
  PAW double counting   =        23.34815294      -23.39954336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151951
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243095 eV

  energy without entropy =       -6.77243095  energy(sigma->0) =       -6.77243095


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3786     alpha+bet : -0.0552

 val. band max:      -10.3057597529   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668394141   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1389203388
 Fermi energy:       -10.2277946681

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1668      0.00000
      3       0.3838      0.00000
      4       0.9515      0.00000
      5       0.9543      0.00000
      6       1.3515      0.00000
      7       1.3815      0.00000
      8       1.3859      0.00000
      9       1.9281      0.00000
     10       2.2636      0.00000
     11       2.2779      0.00000
     12       2.7073      0.00000
     13       2.7176      0.00000
     14       2.7557      0.00000
     15       2.8508      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.004
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.004
 -0.002  -0.004  -0.000  -0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.011  -0.365   0.074
 -0.410   0.058   0.002   0.052  -0.010
 -0.011   0.002   0.000   0.001  -0.000
 -0.365   0.052   0.001   0.046  -0.009
  0.074  -0.010  -0.000  -0.009   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1371
    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      0.0115: real time      0.0115
    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      -1.97916    -2.71445    15.73911    -0.11552     0.57206    -3.71168
  Hartree     8.48317     8.39696    10.56113    -0.01330     0.06588    -0.42742
  E(xc)      -5.96986    -5.97827    -5.76725    -0.00133     0.00657    -0.04266
  Local     -16.05605   -15.53609   -28.58517     0.08121    -0.40217     2.60941
  n-local    -5.39388    -5.35761    -6.26662     0.00571    -0.02832     0.18376
  augment     0.27508     0.27781     0.20962     0.00044    -0.00212     0.01379
  Kinetic    20.60346    20.87483    14.06281     0.04283    -0.21217     1.37662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02750    -0.02708    -0.03663     0.00005    -0.00027     0.00181
  in kB      -0.04406    -0.04339    -0.05868     0.00007    -0.00043     0.00290
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.025      -0.043      -0.058      -0.003      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.406E+01 -.625E+00 -.201E+02   -.506E+01 0.779E+00 0.250E+02   0.100E+01 -.154E+00 -.496E+01   -.199E-04 0.326E-05 -.123E-05
   -.406E+01 0.625E+00 0.201E+02   0.506E+01 -.779E+00 -.250E+02   -.100E+01 0.154E+00 0.496E+01   0.199E-04 -.326E-05 0.123E-05
 -----------------------------------------------------------------------------------------------
   -.364E-13 0.261E-12 -.398E-12   0.000E+00 0.000E+00 0.000E+00   0.116E-11 0.450E-11 0.121E-11   -.165E-13 -.296E-12 0.187E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92581      5.01143      5.36741         0.000599     -0.000128     -0.003123
      5.07419      4.98857      4.63259        -0.000599      0.000128      0.003123
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243095 eV

  energy  without entropy=       -6.77243095  energy(sigma->0) =       -6.77243095
 d Force =-0.1375205E-06[-0.326E-06, 0.505E-07]  d Energy =-0.4409654E-06 0.303E-06
 d Force =-0.2676317E-05[ 0.102E-02,-0.102E-02]  d Ewald  =-0.2666566E-05-0.975E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772431  see above
  kinetic energy EKIN   =         0.006952
  kin. lattice  EKIN_LAT=         0.000000  (temperature   80.68 K)
  nose potential ES     =        -0.044386
  nose kinetic   EPS    =         0.038715
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771149 eV

  maximum distance moved by ions :      0.43E-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      1.7876: real time      1.7895


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0678
    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      0.1049: real time      0.1049
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3443: real time      0.3444

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7020460E-05  (-0.7917129E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418897 magnetization 

 Broyden mixing:
  rms(total) = 0.11136E-02    rms(broyden)= 0.11058E-02
  rms(prec ) = 0.12419E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550170
  -Hartree energ DENC   =       -27.44125846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255172
  PAW double counting   =        23.34815348      -23.39954385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151424
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242322 eV

  energy without entropy =       -6.77242322  energy(sigma->0) =       -6.77242322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0270: real time      0.0270
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3280: real time      0.3280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3186259E-05  (-0.1912861E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.73272E-03    rms(broyden)= 0.73190E-03
  rms(prec ) = 0.82726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7822
  2.7822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550170
  -Hartree energ DENC   =       -27.44113412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253213
  PAW double counting   =        23.34739847      -23.39878775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162327
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242641 eV

  energy without entropy =       -6.77242641  energy(sigma->0) =       -6.77242641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0501: real time      0.0502
    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      0.1036: real time      0.1036
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      0.3269: real time      0.3271

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3000517E-05  (-0.1562332E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.57855E-04    rms(broyden)= 0.57156E-04
  rms(prec ) = 0.94868E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8484
  1.0275  2.6692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550170
  -Hartree energ DENC   =       -27.44126616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255102
  PAW double counting   =        23.34638970      -23.39778024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151185
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242941 eV

  energy without entropy =       -6.77242941  energy(sigma->0) =       -6.77242941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0513
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1277: real time      0.1277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8432965E-06  (-0.1162149E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550170
  -Hartree energ DENC   =       -27.44126085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254979
  PAW double counting   =        23.34641048      -23.39780095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243025 eV

  energy without entropy =       -6.77243025  energy(sigma->0) =       -6.77243025


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3792     alpha+bet : -0.0552

 val. band max:      -10.3057584225   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1672996760   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1384587465
 Fermi energy:       -10.2277960592

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1673      0.00000
      3       0.3838      0.00000
      4       0.9513      0.00000
      5       0.9542      0.00000
      6       1.3507      0.00000
      7       1.3813      0.00000
      8       1.3853      0.00000
      9       1.9272      0.00000
     10       2.2631      0.00000
     11       2.2771      0.00000
     12       2.7048      0.00000
     13       2.7174      0.00000
     14       2.7577      0.00000
     15       2.8501      0.00000
     16       2.8710      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.001   0.018  -0.003
  0.000   0.001  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.004
 -0.002  -0.003  -0.000  -0.004  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.011  -0.365   0.069
 -0.410   0.058   0.002   0.052  -0.010
 -0.011   0.002   0.000   0.001  -0.000
 -0.365   0.052   0.001   0.046  -0.009
  0.069  -0.010  -0.000  -0.009   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0146: real time      0.0146
    STRESS:  cpu time      0.0881: real time      0.0881
    FORHAR:  cpu time      0.0128: real time      0.0128
    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      -2.06181    -2.71644    15.82375    -0.10274     0.54046    -3.51014
  Hartree     8.47348     8.39672    10.57105    -0.01183     0.06224    -0.40421
  E(xc)      -5.97081    -5.97830    -5.76628    -0.00118     0.00621    -0.04034
  Local     -15.99760   -15.53468   -28.64502     0.07223    -0.37996     2.46771
  n-local    -5.38981    -5.35751    -6.27079     0.00508    -0.02676     0.17378
  augment     0.27541     0.27782     0.20931     0.00039    -0.00200     0.01304
  Kinetic    20.63397    20.87557    14.03156     0.03809    -0.20044     1.30184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02743    -0.02708    -0.03667     0.00004    -0.00025     0.00169
  in kB      -0.04394    -0.04339    -0.05876     0.00006    -0.00040     0.00270
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.021      -0.043      -0.058      -0.004      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.383E+01 -.589E+00 -.201E+02   -.477E+01 0.735E+00 0.251E+02   0.944E+00 -.145E+00 -.497E+01   -.223E-04 0.365E-05 -.200E-05
   -.383E+01 0.589E+00 0.201E+02   0.477E+01 -.735E+00 -.251E+02   -.944E+00 0.145E+00 0.497E+01   0.223E-04 -.365E-05 0.200E-05
 -----------------------------------------------------------------------------------------------
   -.622E-13 -.155E-13 -.284E-12   0.000E+00 0.000E+00 0.000E+00   0.278E-13 -.664E-11 -.436E-11   0.115E-13 0.428E-13 0.139E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93000      5.01078      5.36825         0.000553     -0.000109     -0.003148
      5.07000      4.98922      4.63175        -0.000553      0.000109      0.003148
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243025 eV

  energy  without entropy=       -6.77243025  energy(sigma->0) =       -6.77243025
 d Force =-0.2910758E-06[-0.519E-06,-0.634E-07]  d Energy =-0.6970774E-06 0.406E-06
 d Force =-0.2861643E-05[ 0.127E-02,-0.128E-02]  d Ewald  =-0.2861822E-05 0.179E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1383: 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  =        -6.772430  see above
  kinetic energy EKIN   =         0.008735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  101.36 K)
  nose potential ES     =        -0.050273
  nose kinetic   EPS    =         0.042839
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771130 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.8012: real time      1.8032


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0685
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3463: real time      0.3464

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9112336E-05  (-0.1000131E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418894 magnetization 

 Broyden mixing:
  rms(total) = 0.12520E-02    rms(broyden)= 0.12431E-02
  rms(prec ) = 0.13961E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44126189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255310
  PAW double counting   =        23.34639773      -23.39778812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151237
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242029 eV

  energy without entropy =       -6.77242029  energy(sigma->0) =       -6.77242029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0503: real time      0.0504
    SETDIJ:  cpu time      0.0485: 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      0.1047: real time      0.1047
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3295: real time      0.3296

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4142896E-05  (-0.2414258E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.82353E-03    rms(broyden)= 0.82261E-03
  rms(prec ) = 0.92973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7798
  2.7798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44110635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252869
  PAW double counting   =        23.34548569      -23.39687472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164900
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242444 eV

  energy without entropy =       -6.77242444  energy(sigma->0) =       -6.77242444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0508
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0279: real time      0.0279
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3827636E-05  (-0.1971107E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.64586E-04    rms(broyden)= 0.63799E-04
  rms(prec ) = 0.10625E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8482
  1.0271  2.6693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44127646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255283
  PAW double counting   =        23.34435287      -23.39574349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242826 eV

  energy without entropy =       -6.77242826  energy(sigma->0) =       -6.77242826


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0508
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.0981: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1017874E-05  (-0.1425917E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.38126E-04    rms(broyden)= 0.38067E-04
  rms(prec ) = 0.77825E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2190
  1.0112  3.1452  2.5006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44126815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255107
  PAW double counting   =        23.34436303      -23.39575355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151294
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242928 eV

  energy without entropy =       -6.77242928  energy(sigma->0) =       -6.77242928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    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      0.1045: real time      0.1045
    MIXING:  cpu time      0.1000: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      0.3320: real time      0.3322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2018844E-05  (-0.7158000E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.98984E-05    rms(broyden)= 0.98872E-05
  rms(prec ) = 0.24989E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0814
  3.3728  2.6620  0.9991  1.2917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44125695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254838
  PAW double counting   =        23.34432686      -23.39571727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152357
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243130 eV

  energy without entropy =       -6.77243130  energy(sigma->0) =       -6.77243130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0508: real time      0.0509
    SETDIJ:  cpu time      0.0488: real time      0.0488
     EDDAV:  cpu time      0.0278: real time      0.0278
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3317

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1204090E-05  (-0.2194582E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.82091E-05    rms(broyden)= 0.82086E-05
  rms(prec ) = 0.14320E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3865
  4.4730  2.9351  2.5572  1.0105  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44125183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254701
  PAW double counting   =        23.34433961      -23.39573002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152853
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243250 eV

  energy without entropy =       -6.77243250  energy(sigma->0) =       -6.77243250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0323: real time      0.0323
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1314: real time      0.1315

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6133337E-06  (-0.9967138E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550483
  -Hartree energ DENC   =       -27.44124874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254629
  PAW double counting   =        23.34433448      -23.39572492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243312 eV

  energy without entropy =       -6.77243312  energy(sigma->0) =       -6.77243312


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.3057657413   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653732074   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1403925339
 Fermi energy:       -10.2277976465

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1654      0.00000
      3       0.3821      0.00000
      4       0.9539      0.00000
      5       0.9545      0.00000
      6       1.3571      0.00000
      7       1.3796      0.00000
      8       1.3884      0.00000
      9       1.9268      0.00000
     10       2.2685      0.00000
     11       2.2828      0.00000
     12       2.7168      0.00000
     13       2.7187      0.00000
     14       2.7441      0.00000
     15       2.8546      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
 -2.342  -4.036   0.000   0.009  -0.002
 -4.036  -6.870   0.000   0.018  -0.003
  0.000   0.000  -0.339   0.001  -0.000
  0.009   0.018   0.001  -0.320  -0.003
 -0.002  -0.003  -0.000  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.010  -0.366   0.065
 -0.410   0.058   0.001   0.052  -0.009
 -0.010   0.001   0.000   0.001  -0.000
 -0.366   0.052   0.001   0.046  -0.008
  0.065  -0.009  -0.000  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1353: real time      0.1355
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0145: real time      0.0145
    STRESS:  cpu time      0.0875: real time      0.0875
    FORHAR:  cpu time      0.0126: real time      0.0126
    MIXING:  cpu time      0.1007: real time      0.1007
    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      -2.14916    -2.71855    15.91321    -0.08924     0.50460    -3.28140
  Hartree     8.46325     8.39647    10.58152    -0.01028     0.05811    -0.37791
  E(xc)      -5.97181    -5.97832    -5.76525    -0.00103     0.00580    -0.03771
  Local     -15.93585   -15.53319   -28.70826     0.06274    -0.35475     2.30695
  n-local    -5.38550    -5.35741    -6.27520     0.00441    -0.02498     0.16246
  augment     0.27575     0.27783     0.20899     0.00034    -0.00186     0.01219
  Kinetic    20.66615    20.87634    13.99859     0.03310    -0.18717     1.21715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02743    -0.02708    -0.03665     0.00004    -0.00026     0.00174
  in kB      -0.04394    -0.04339    -0.05872     0.00006    -0.00041     0.00279
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.014      -0.043      -0.058      -0.005      -0.001       0.008

 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
 -----------------------------------------------------------------------------------------------
   0.357E+01 -.549E+00 -.202E+02   -.445E+01 0.684E+00 0.252E+02   0.881E+00 -.135E+00 -.498E+01   0.717E-06 -.767E-07 0.728E-06
   -.357E+01 0.549E+00 0.202E+02   0.445E+01 -.684E+00 -.252E+02   -.881E+00 0.135E+00 0.498E+01   -.717E-06 0.767E-07 -.728E-06
 -----------------------------------------------------------------------------------------------
   0.195E-13 -.426E-13 -.373E-12   0.000E+00 0.000E+00 0.000E+00   0.266E-13 -.442E-11 0.141E-12   -.472E-13 -.175E-13 0.211E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93472      5.01004      5.36914         0.000521     -0.000099     -0.003158
      5.06528      4.98996      4.63086        -0.000521      0.000099      0.003158
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243312 eV

  energy  without entropy=       -6.77243312  energy(sigma->0) =       -6.77243312
 d Force =-0.3688047E-06[-0.535E-06,-0.203E-06]  d Energy = 0.2869040E-05-0.324E-05
 d Force =-0.3126130E-05[ 0.161E-02,-0.161E-02]  d Ewald  =-0.3126382E-05 0.251E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772433  see above
  kinetic energy EKIN   =         0.011095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  128.75 K)
  nose potential ES     =        -0.056441
  nose kinetic   EPS    =         0.046673
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771107 eV

  maximum distance moved by ions :      0.55E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.403 BETA=-1.431
    WAVPRE:  cpu time      0.0880: real time      0.0880
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      2.8084: real time      2.8106


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0692
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0319: real time      0.0319
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1025: real time      0.1025
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3487: real time      0.3488

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6964903E-05  (-0.6258381E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.22729E-04    rms(broyden)= 0.22674E-04
  rms(prec ) = 0.56570E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550807
  -Hartree energ DENC   =       -27.44120605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254507
  PAW double counting   =        23.34193533      -23.39332575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156864
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242554 eV

  energy without entropy =       -6.77242554  energy(sigma->0) =       -6.77242554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0318: real time      0.0318
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3327: real time      0.3328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1693613E-05  (-0.2106969E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.16518E-04    rms(broyden)= 0.16514E-04
  rms(prec ) = 0.45930E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8250
  2.8250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550807
  -Hartree energ DENC   =       -27.44122861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254722
  PAW double counting   =        23.34196095      -23.39335144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61154986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242723 eV

  energy without entropy =       -6.77242723  energy(sigma->0) =       -6.77242723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0508
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0274: real time      0.0274
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1018: real time      0.1018
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      0.3254: real time      0.3255

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4523435E-05  (-0.1487066E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.67307E-05    rms(broyden)= 0.67304E-05
  rms(prec ) = 0.15933E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1243
  1.8658  4.3829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550807
  -Hartree energ DENC   =       -27.44128006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255151
  PAW double counting   =        23.34201026      -23.39340084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150712
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243176 eV

  energy without entropy =       -6.77243176  energy(sigma->0) =       -6.77243176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0502: real time      0.0502
    SETDIJ:  cpu time      0.0482: real time      0.0483
     EDDAV:  cpu time      0.0319: real time      0.0319
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1303: real time      0.1305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7989007E-06  (-0.1250527E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04550807
  -Hartree energ DENC   =       -27.44125798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254753
  PAW double counting   =        23.34195378      -23.39334423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152615
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243256 eV

  energy without entropy =       -6.77243256  energy(sigma->0) =       -6.77243256


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.3057630774   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1660322845   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1397307929
 Fermi energy:       -10.2277351981

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1660      0.00000
      3       0.3821      0.00000
      4       0.9543      0.00000
      5       0.9563      0.00000
      6       1.3449      0.00000
      7       1.3819      0.00000
      8       1.3937      0.00000
      9       1.9004      0.00000
     10       2.2818      0.00000
     11       2.2926      0.00000
     12       2.7109      0.00000
     13       2.7160      0.00000
     14       2.7513      0.00000
     15       2.8394      0.00000
     16       2.8820      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
 -2.342  -4.036   0.000   0.009  -0.001
 -4.036  -6.870   0.000   0.018  -0.003
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.009  -0.367   0.059
 -0.410   0.058   0.001   0.052  -0.008
 -0.009   0.001   0.000   0.001  -0.000
 -0.367   0.052   0.001   0.047  -0.008
  0.059  -0.008  -0.000  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1355: real time      0.1356
    FORLOC:  cpu time      0.0123: real time      0.0123
    FORNL :  cpu time      0.0143: real time      0.0143
    STRESS:  cpu time      0.0875: real time      0.0875
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      -2.24074    -2.72075    16.00700    -0.07510     0.46367    -3.02034
  Hartree     8.45251     8.39621    10.59252    -0.00865     0.05340    -0.34784
  E(xc)      -5.97285    -5.97834    -5.76418    -0.00086     0.00533    -0.03471
  Local     -15.87110   -15.53164   -28.77457     0.05280    -0.32598     2.12341
  n-local    -5.38099    -5.35731    -6.27983     0.00371    -0.02296     0.14953
  augment     0.27609     0.27784     0.20865     0.00027    -0.00171     0.01123
  Kinetic    20.69994    20.87715    13.96398     0.02785    -0.17199     1.12032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02738    -0.02708    -0.03670     0.00003    -0.00024     0.00161
  in kB      -0.04387    -0.04339    -0.05879     0.00004    -0.00038     0.00258
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.04 kB
  Total+kin.    -0.006      -0.042      -0.058      -0.006      -0.001       0.009

 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
 -----------------------------------------------------------------------------------------------
   0.328E+01 -.503E+00 -.202E+02   -.408E+01 0.627E+00 0.252E+02   0.808E+00 -.124E+00 -.499E+01   0.365E-05 -.610E-06 -.371E-05
   -.328E+01 0.503E+00 0.202E+02   0.408E+01 -.627E+00 -.252E+02   -.808E+00 0.124E+00 0.499E+01   -.365E-05 0.610E-06 0.371E-05
 -----------------------------------------------------------------------------------------------
   -.102E-13 0.494E-13 -.163E-12   0.000E+00 0.000E+00 0.000E+00   -.441E-11 0.217E-11 0.227E-11   -.217E-13 -.160E-13 0.178E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94006      5.00920      5.37006         0.000469     -0.000091     -0.003176
      5.05994      4.99080      4.62994        -0.000469      0.000091      0.003176
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243256 eV

  energy  without entropy=       -6.77243256  energy(sigma->0) =       -6.77243256
 d Force =-0.4200940E-06[-0.721E-06,-0.119E-06]  d Energy =-0.5622886E-06 0.142E-06
 d Force =-0.3239900E-05[ 0.205E-02,-0.206E-02]  d Ewald  =-0.3240230E-05 0.331E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772433  see above
  kinetic energy EKIN   =         0.014224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  165.07 K)
  nose potential ES     =        -0.062851
  nose kinetic   EPS    =         0.049986
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771073 eV

  maximum distance moved by ions :      0.62E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.451
    WAVPRE:  cpu time      0.0838: 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      1.8080: real time      1.8099


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0686
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0312: real time      0.0312
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3485

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3918896E-05  (-0.1292006E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.12935E-04    rms(broyden)= 0.12915E-04
  rms(prec ) = 0.35164E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551151
  -Hartree energ DENC   =       -27.44124240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254675
  PAW double counting   =        23.33925901      -23.39064933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242784 eV

  energy without entropy =       -6.77242784  energy(sigma->0) =       -6.77242784


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0511
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      0.3316: real time      0.3316

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1146469E-05  (-0.2787726E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.10033E-04    rms(broyden)= 0.10031E-04
  rms(prec ) = 0.28394E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4511
  2.4511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551151
  -Hartree energ DENC   =       -27.44126566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254968
  PAW double counting   =        23.33932587      -23.39071633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152048
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242898 eV

  energy without entropy =       -6.77242898  energy(sigma->0) =       -6.77242898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    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
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.0980: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time      0.3285: real time      0.3286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2890464E-05  (-0.8238235E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.29969E-05    rms(broyden)= 0.29966E-05
  rms(prec ) = 0.73813E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4244
  1.0484  3.8004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551151
  -Hartree energ DENC   =       -27.44126629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254856
  PAW double counting   =        23.33935760      -23.39074820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243188 eV

  energy without entropy =       -6.77243188  energy(sigma->0) =       -6.77243188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0507
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0315: real time      0.0315
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1307: real time      0.1308

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3027464E-06  (-0.3028191E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551151
  -Hartree energ DENC   =       -27.44125881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254738
  PAW double counting   =        23.33934741      -23.39073798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61152813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243218 eV

  energy without entropy =       -6.77243218  energy(sigma->0) =       -6.77243218


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3767     alpha+bet : -0.0552

 val. band max:      -10.3057640626   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647042563   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1410598063
 Fermi energy:       -10.2277336593

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1647      0.00000
      3       0.3829      0.00000
      4       0.9524      0.00000
      5       0.9549      0.00000
      6       1.3481      0.00000
      7       1.3878      0.00000
      8       1.3912      0.00000
      9       1.9204      0.00000
     10       2.2775      0.00000
     11       2.2835      0.00000
     12       2.7160      0.00000
     13       2.7167      0.00000
     14       2.7464      0.00000
     15       2.8481      0.00000
     16       2.8825      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
 -2.342  -4.036   0.000   0.009  -0.001
 -4.036  -6.870   0.000   0.018  -0.003
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.003
 -0.001  -0.003  -0.000  -0.003  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.008  -0.368   0.053
 -0.410   0.058   0.001   0.052  -0.008
 -0.008   0.001   0.000   0.001  -0.000
 -0.368   0.052   0.001   0.047  -0.007
  0.053  -0.008  -0.000  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1347
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0856: real time      0.0856
    FORHAR:  cpu time      0.0121: real time      0.0121
    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      -2.33540    -2.72303    16.10393    -0.06050     0.41675    -2.72102
  Hartree     8.44141     8.39595    10.60389    -0.00697     0.04799    -0.31337
  E(xc)      -5.97394    -5.97837    -5.76307    -0.00070     0.00479    -0.03127
  Local     -15.80415   -15.53003   -28.84312     0.04253    -0.29299     1.91298
  n-local    -5.37632    -5.35720    -6.28460     0.00299    -0.02063     0.13472
  augment     0.27642     0.27785     0.20829     0.00022    -0.00154     0.01012
  Kinetic    20.73489    20.87799    13.92819     0.02244    -0.15458     1.00929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02735    -0.02709    -0.03676     0.00001    -0.00021     0.00145
  in kB      -0.04382    -0.04340    -0.05889     0.00002    -0.00034     0.00232
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.     0.005      -0.042      -0.058      -0.008      -0.002       0.010

 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
 -----------------------------------------------------------------------------------------------
   0.294E+01 -.451E+00 -.203E+02   -.367E+01 0.562E+00 0.253E+02   0.726E+00 -.111E+00 -.500E+01   -.158E-05 0.225E-06 -.403E-05
   -.294E+01 0.451E+00 0.203E+02   0.367E+01 -.562E+00 -.253E+02   -.726E+00 0.111E+00 0.500E+01   0.158E-05 -.225E-06 0.403E-05
 -----------------------------------------------------------------------------------------------
   -.108E-12 -.434E-13 0.227E-12   0.000E+00 0.000E+00 0.000E+00   -.230E-11 0.555E-11 0.550E-11   0.164E-12 0.487E-13 -.743E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94614      5.00825      5.37102         0.000407     -0.000083     -0.003194
      5.05386      4.99175      4.62898        -0.000407      0.000083      0.003194
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243218 eV

  energy  without entropy=       -6.77243218  energy(sigma->0) =       -6.77243218
 d Force =-0.5936290E-06[-0.994E-06,-0.193E-06]  d Energy =-0.3781181E-06-0.216E-06
 d Force =-0.3445492E-05[ 0.264E-02,-0.265E-02]  d Ewald  =-0.3445948E-05 0.456E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772432  see above
  kinetic energy EKIN   =         0.018371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.19 K)
  nose potential ES     =        -0.069452
  nose kinetic   EPS    =         0.052482
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771030 eV

  maximum distance moved by ions :      0.71E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.431 BETA=-1.467
    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      1.8041: real time      1.8061


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0686
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1068: real time      0.1068
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3527: real time      0.3528

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1904886E-05  (-0.1177584E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.11791E-04    rms(broyden)= 0.11707E-04
  rms(prec ) = 0.22517E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551497
  -Hartree energ DENC   =       -27.44125354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254802
  PAW double counting   =        23.33662235      -23.38801287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242997 eV

  energy without entropy =       -6.77242997  energy(sigma->0) =       -6.77242997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0509: real time      0.0510
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0275: real time      0.0275
       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) :-0.3465539E-06  (-0.5436185E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551497
  -Hartree energ DENC   =       -27.44120046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253982
  PAW double counting   =        23.33651281      -23.38790308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158082
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243032 eV

  energy without entropy =       -6.77243032  energy(sigma->0) =       -6.77243032


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3824     alpha+bet : -0.0552

 val. band max:      -10.3057904093   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703064515   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1354839578
 Fermi energy:       -10.2278606673

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1703      0.00000
      3       0.3803      0.00000
      4       0.9527      0.00000
      5       0.9556      0.00000
      6       1.3536      0.00000
      7       1.3676      0.00000
      8       1.3848      0.00000
      9       1.9207      0.00000
     10       2.2559      0.00000
     11       2.2764      0.00000
     12       2.7121      0.00000
     13       2.7162      0.00000
     14       2.7463      0.00000
     15       2.8447      0.00000
     16       2.8654      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
 -2.342  -4.036   0.000   0.009  -0.001
 -4.036  -6.870   0.000   0.018  -0.002
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.007  -0.369   0.047
 -0.410   0.058   0.001   0.052  -0.007
 -0.007   0.001   0.000   0.001  -0.000
 -0.369   0.052   0.001   0.047  -0.006
  0.047  -0.007  -0.000  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1363: real time      0.1363
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0139: real time      0.0139
    STRESS:  cpu time      0.0861: real time      0.0861
    FORHAR:  cpu time      0.0122: real time      0.0122
    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      -2.43106    -2.72532    16.20189    -0.04576     0.36278    -2.37672
  Hartree     8.43019     8.39568    10.61538    -0.00527     0.04178    -0.27372
  E(xc)      -5.97502    -5.97839    -5.76195    -0.00053     0.00417    -0.02732
  Local     -15.73651   -15.52842   -28.91240     0.03217    -0.25505     1.67094
  n-local    -5.37161    -5.35709    -6.28943     0.00226    -0.01796     0.11767
  augment     0.27674     0.27786     0.20792     0.00016    -0.00134     0.00884
  Kinetic    20.77022    20.87884    13.89204     0.01697    -0.13457     0.88161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02730    -0.02708    -0.03681     0.00001    -0.00019     0.00130
  in kB      -0.04375    -0.04339    -0.05898     0.00001    -0.00031     0.00208
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -0.03 kB
  Total+kin.     0.020      -0.042      -0.058      -0.010      -0.002       0.011

 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
 -----------------------------------------------------------------------------------------------
   0.257E+01 -.392E+00 -.203E+02   -.320E+01 0.488E+00 0.253E+02   0.633E+00 -.966E-01 -.502E+01   -.221E-05 0.441E-06 0.147E-04
   -.257E+01 0.392E+00 0.203E+02   0.320E+01 -.488E+00 -.253E+02   -.633E+00 0.966E-01 0.502E+01   0.221E-05 -.441E-06 -.147E-04
 -----------------------------------------------------------------------------------------------
   -.348E-12 -.133E-12 0.654E-12   0.000E+00 0.000E+00 0.000E+00   0.645E-11 0.668E-11 -.464E-11   0.368E-13 0.364E-13 -.512E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95308      5.00716      5.37198         0.000349     -0.000079     -0.003206
      5.04692      4.99284      4.62802        -0.000349      0.000079      0.003206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77243032 eV

  energy  without entropy=       -6.77243032  energy(sigma->0) =       -6.77243032
 d Force =-0.7405715E-06[-0.116E-05,-0.321E-06]  d Energy =-0.1861078E-05 0.112E-05
 d Force =-0.3458902E-05[ 0.342E-02,-0.343E-02]  d Ewald  =-0.3459488E-05 0.585E-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  =        -6.772430  see above
  kinetic energy EKIN   =         0.023838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.62 K)
  nose potential ES     =        -0.076174
  nose kinetic   EPS    =         0.053790
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770977 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.438 BETA=-1.478
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0010
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.1487: real time      1.1502


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0681: real time      0.0681
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0313: real time      0.0313
       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      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3498: real time      0.3500

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3833702E-05  (-0.1383858E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Broyden mixing:
  rms(total) = 0.19721E-04    rms(broyden)= 0.19576E-04
  rms(prec ) = 0.46548E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551837
  -Hartree energ DENC   =       -27.44116908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253831
  PAW double counting   =        23.33384305      -23.38523326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61160995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242614 eV

  energy without entropy =       -6.77242614  energy(sigma->0) =       -6.77242614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0512
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0272: real time      0.0272
       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) :-0.8574147E-06  (-0.1356358E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551837
  -Hartree energ DENC   =       -27.44128095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255405
  PAW double counting   =        23.33402608      -23.38541687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61151410
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242699 eV

  energy without entropy =       -6.77242699  energy(sigma->0) =       -6.77242699


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.3057570500   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767034942   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1290535558
 Fermi energy:       -10.2278733246

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1767      0.00000
      3       0.3784      0.00000
      4       0.9500      0.00000
      5       0.9558      0.00000
      6       1.3463      0.00000
      7       1.3570      0.00000
      8       1.3798      0.00000
      9       1.9160      0.00000
     10       2.2446      0.00000
     11       2.2683      0.00000
     12       2.7044      0.00000
     13       2.7140      0.00000
     14       2.7471      0.00000
     15       2.8328      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
 -2.342  -4.036   0.000   0.009  -0.001
 -4.036  -6.870   0.000   0.018  -0.002
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.002
 -0.001  -0.002  -0.000  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.006  -0.370   0.039
 -0.410   0.058   0.001   0.052  -0.005
 -0.006   0.001   0.000   0.001  -0.000
 -0.370   0.052   0.001   0.047  -0.005
  0.039  -0.005  -0.000  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0141: real time      0.0141
    STRESS:  cpu time      0.0857: real time      0.0857
    FORHAR:  cpu time      0.0123: real time      0.0123
    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      -2.52427    -2.72754    16.29732    -0.03144     0.30062    -1.98012
  Hartree     8.41925     8.39542    10.62657    -0.00362     0.03462    -0.22805
  E(xc)      -5.97610    -5.97843    -5.76087    -0.00036     0.00346    -0.02276
  Local     -15.67059   -15.52684   -28.97989     0.02210    -0.21135     1.39212
  n-local    -5.36701    -5.35698    -6.29414     0.00155    -0.01488     0.09804
  augment     0.27706     0.27787     0.20755     0.00011    -0.00111     0.00737
  Kinetic    20.80464    20.87967    13.85679     0.01166    -0.11151     0.73451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02726    -0.02710    -0.03691     0.00001    -0.00016     0.00110
  in kB      -0.04368    -0.04341    -0.05913     0.00001    -0.00026     0.00176
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.040      -0.041      -0.058      -0.013      -0.002       0.012

 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
 -----------------------------------------------------------------------------------------------
   0.213E+01 -.324E+00 -.204E+02   -.266E+01 0.403E+00 0.254E+02   0.526E+00 -.799E-01 -.503E+01   -.154E-05 0.422E-06 0.474E-05
   -.213E+01 0.324E+00 0.204E+02   0.266E+01 -.403E+00 -.254E+02   -.526E+00 0.799E-01 0.503E+01   0.154E-05 -.422E-06 -.474E-05
 -----------------------------------------------------------------------------------------------
   0.311E-13 -.550E-13 -.224E-12   0.000E+00 0.000E+00 0.000E+00   -.217E-11 -.447E-11 0.452E-11   0.150E-12 -.179E-12 0.771E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96101      5.00592      5.37292         0.000289     -0.000072     -0.003240
      5.03899      4.99408      4.62708        -0.000289      0.000072      0.003240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242699 eV

  energy  without entropy=       -6.77242699  energy(sigma->0) =       -6.77242699
 d Force =-0.7885634E-06[-0.131E-05,-0.268E-06]  d Energy =-0.3322841E-05 0.253E-05
 d Force =-0.3396567E-05[ 0.444E-02,-0.445E-02]  d Ewald  =-0.3397314E-05 0.747E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772427  see above
  kinetic energy EKIN   =         0.030964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.32 K)
  nose potential ES     =        -0.082928
  nose kinetic   EPS    =         0.053474
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770917 eV

  maximum distance moved by ions :      0.92E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.438 BETA=-1.481
    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      1.1435: real time      1.1451


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0683
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1043
    MIXING:  cpu time      0.0967: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      0.3493: real time      0.3494

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1597130E-05  (-0.1108761E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Broyden mixing:
  rms(total) = 0.18625E-04    rms(broyden)= 0.18321E-04
  rms(prec ) = 0.53515E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552158
  -Hartree energ DENC   =       -27.44140354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257346
  PAW double counting   =        23.33187134      -23.38326286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242454 eV

  energy without entropy =       -6.77242454  energy(sigma->0) =       -6.77242454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0504: real time      0.0504
    SETDIJ:  cpu time      0.0480: real time      0.0480
     EDDAV:  cpu time      0.0314: real time      0.0314
       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) :-0.8945039E-06  (-0.1750720E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552158
  -Hartree energ DENC   =       -27.44131656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255969
  PAW double counting   =        23.33170538      -23.38309635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61148560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242543 eV

  energy without entropy =       -6.77242543  energy(sigma->0) =       -6.77242543


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5943       2 -41.5943
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3908     alpha+bet : -0.0552

 val. band max:      -10.3057428000   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1787732109   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1269695890
 Fermi energy:       -10.2278736692

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3057      2.00000
      2      -0.1788      0.00000
      3       0.3779      0.00000
      4       0.9491      0.00000
      5       0.9555      0.00000
      6       1.3426      0.00000
      7       1.3553      0.00000
      8       1.3787      0.00000
      9       1.9144      0.00000
     10       2.2432      0.00000
     11       2.2660      0.00000
     12       2.7031      0.00000
     13       2.7127      0.00000
     14       2.7460      0.00000
     15       2.8293      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
 -2.342  -4.036   0.000   0.009  -0.001
 -4.036  -6.870   0.000   0.018  -0.001
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.002
 -0.001  -0.001  -0.000  -0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.004  -0.371   0.030
 -0.410   0.058   0.001   0.052  -0.004
 -0.004   0.001   0.000   0.001  -0.000
 -0.371   0.052   0.001   0.047  -0.004
  0.030  -0.004  -0.000  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0851: real time      0.0851
    FORHAR:  cpu time      0.0123: real time      0.0123
    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      -2.60969    -2.72956    16.38477    -0.01835     0.22909    -1.52374
  Hartree     8.40923     8.39517    10.63682    -0.00211     0.02638    -0.17549
  E(xc)      -5.97709    -5.97846    -5.75988    -0.00021     0.00263    -0.01751
  Local     -15.61018   -15.52541   -29.04171     0.01290    -0.16106     1.07126
  n-local    -5.36279    -5.35688    -6.29844     0.00091    -0.01134     0.07544
  augment     0.27738     0.27788     0.20722     0.00007    -0.00085     0.00566
  Kinetic    20.83615    20.88038    13.82449     0.00681    -0.08498     0.56522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02725    -0.02714    -0.03698     0.00001    -0.00012     0.00084
  in kB      -0.04366    -0.04349    -0.05925     0.00002    -0.00020     0.00134
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.065      -0.041      -0.058      -0.017      -0.002       0.012

 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+01 -.246E+00 -.204E+02   -.204E+01 0.307E+00 0.255E+02   0.404E+00 -.607E-01 -.504E+01   -.160E-06 0.228E-06 -.325E-05
   -.164E+01 0.246E+00 0.204E+02   0.204E+01 -.307E+00 -.255E+02   -.404E+00 0.607E-01 0.504E+01   0.160E-06 -.228E-06 0.325E-05
 -----------------------------------------------------------------------------------------------
   -.268E-12 0.295E-12 -.259E-11   0.000E+00 0.000E+00 0.000E+00   -.231E-11 0.567E-11 -.125E-11   0.384E-12 -.358E-12 0.205E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97006      5.00450      5.37378         0.000248     -0.000050     -0.003220
      5.02994      4.99550      4.62622        -0.000248      0.000050      0.003220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242543 eV

  energy  without entropy=       -6.77242543  energy(sigma->0) =       -6.77242543
 d Force =-0.4954507E-06[-0.880E-06,-0.111E-06]  d Energy =-0.1560041E-05 0.106E-05
 d Force =-0.3210390E-05[ 0.577E-02,-0.578E-02]  d Ewald  =-0.3211319E-05 0.929E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772425  see above
  kinetic energy EKIN   =         0.040081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.12 K)
  nose potential ES     =        -0.089596
  nose kinetic   EPS    =         0.051079
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770861 eV

  maximum distance moved by ions :      0.10E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.428 BETA=-1.473
    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      1.1442: real time      1.1455


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0687
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3505: real time      0.3507

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3606212E-05  (-0.7641970E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.21544E-04    rms(broyden)= 0.20965E-04
  rms(prec ) = 0.30237E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552417
  -Hartree energ DENC   =       -27.44102932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251319
  PAW double counting   =        23.32961763      -23.38100645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61173380
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242815 eV

  energy without entropy =       -6.77242815  energy(sigma->0) =       -6.77242815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0481: real time      0.0481
     EDDAV:  cpu time      0.0271: real time      0.0271
       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) :-0.6162150E-06  (-0.1391498E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552417
  -Hartree energ DENC   =       -27.44113989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252938
  PAW double counting   =        23.32983761      -23.38122731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61163915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242876 eV

  energy without entropy =       -6.77242876  energy(sigma->0) =       -6.77242876


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.3058195736   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668732150   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1389463586
 Fermi energy:       -10.2277873401

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1669      0.00000
      3       0.3826      0.00000
      4       0.9544      0.00000
      5       0.9559      0.00000
      6       1.3405      0.00000
      7       1.3823      0.00000
      8       1.3920      0.00000
      9       1.9033      0.00000
     10       2.2796      0.00000
     11       2.2825      0.00000
     12       2.7128      0.00000
     13       2.7163      0.00000
     14       2.7515      0.00000
     15       2.8361      0.00000
     16       2.8827      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
 -2.342  -4.036   0.000   0.009  -0.000
 -4.036  -6.870   0.000   0.018  -0.001
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.001
 -0.000  -0.001  -0.000  -0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.003  -0.372   0.019
 -0.410   0.058   0.000   0.053  -0.003
 -0.003   0.000   0.000   0.000  -0.000
 -0.372   0.053   0.000   0.048  -0.002
  0.019  -0.003  -0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0121: real time      0.0121
    FORNL :  cpu time      0.0138: real time      0.0138
    STRESS:  cpu time      0.0852: real time      0.0853
    FORHAR:  cpu time      0.0123: real time      0.0123
    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      -2.67962    -2.73120    16.45634    -0.00771     0.14715    -1.00082
  Hartree     8.40105     8.39501    10.64524    -0.00089     0.01695    -0.11525
  E(xc)      -5.97785    -5.97844    -5.75902    -0.00009     0.00169    -0.01150
  Local     -15.56074   -15.52428   -29.09237     0.00542    -0.10345     0.70360
  n-local    -5.35936    -5.35682    -6.30199     0.00038    -0.00729     0.04955
  augment     0.27764     0.27789     0.20697     0.00003    -0.00055     0.00372
  Kinetic    20.86204    20.88107    13.79814     0.00286    -0.05458     0.37120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02710    -0.02701    -0.03695     0.00001    -0.00007     0.00050
  in kB      -0.04342    -0.04328    -0.05921     0.00001    -0.00011     0.00080
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -0.00 kB
  Total+kin.     0.098      -0.040      -0.059      -0.022      -0.002       0.010

 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+01 -.158E+00 -.205E+02   -.134E+01 0.197E+00 0.255E+02   0.265E+00 -.389E-01 -.505E+01   0.200E-05 -.344E-06 0.361E-04
   -.107E+01 0.158E+00 0.205E+02   0.134E+01 -.197E+00 -.255E+02   -.265E+00 0.389E-01 0.505E+01   -.200E-05 0.344E-06 -.361E-04
 -----------------------------------------------------------------------------------------------
   -.113E-12 -.386E-12 0.705E-11   0.000E+00 0.000E+00 0.000E+00   0.231E-11 -.346E-11 -.571E-11   -.232E-12 0.381E-12 -.577E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98037      5.00289      5.37447         0.000193     -0.000034     -0.003317
      5.01963      4.99711      4.62553        -0.000193      0.000034      0.003317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242876 eV

  energy  without entropy=       -6.77242876  energy(sigma->0) =       -6.77242876
 d Force = 0.1156768E-06[-0.541E-06, 0.772E-06]  d Energy = 0.3327923E-05-0.321E-05
 d Force =-0.2590408E-05[ 0.745E-02,-0.746E-02]  d Ewald  =-0.2591364E-05 0.956E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1405: 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  =        -6.772429  see above
  kinetic energy EKIN   =         0.051397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  596.44 K)
  nose potential ES     =        -0.096026
  nose kinetic   EPS    =         0.046226
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770832 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.407 BETA=-1.453
    WAVPRE:  cpu time      0.0875: real time      0.0875
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
     LOOP+:  cpu time      1.1503: real time      1.1519


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      0.0487: real time      0.0487
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0966: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time      0.3486: real time      0.3486

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6926147E-05  (-0.1866378E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418900 magnetization 

 Broyden mixing:
  rms(total) = 0.47068E-04    rms(broyden)= 0.46523E-04
  rms(prec ) = 0.86328E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552587
  -Hartree energ DENC   =       -27.44147778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30258583
  PAW double counting   =        23.32959609      -23.38098880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61134887
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242122 eV

  energy without entropy =       -6.77242122  energy(sigma->0) =       -6.77242122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0512: real time      0.0513
    SETDIJ:  cpu time      0.0479: real time      0.0479
     EDDAV:  cpu time      0.0271: real time      0.0272
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      0.3268: real time      0.3269

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1591935E-05  (-0.3716658E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.19522E-04    rms(broyden)= 0.19458E-04
  rms(prec ) = 0.60799E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0781
  1.0781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552587
  -Hartree energ DENC   =       -27.44121016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254518
  PAW double counting   =        23.32906355      -23.38045440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61157928
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242281 eV

  energy without entropy =       -6.77242281  energy(sigma->0) =       -6.77242281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0483: real time      0.0483
     EDDAV:  cpu time      0.0313: real time      0.0313
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3314: real time      0.3315

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1517512E-05  (-0.5377103E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.13908E-04    rms(broyden)= 0.13903E-04
  rms(prec ) = 0.50975E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8922
  1.0307  2.7537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552587
  -Hartree energ DENC   =       -27.44122689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254662
  PAW double counting   =        23.32909271      -23.38048344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61156562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242433 eV

  energy without entropy =       -6.77242433  energy(sigma->0) =       -6.77242433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0506
    SETDIJ:  cpu time      0.0482: real time      0.0482
     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      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      0.3296: real time      0.3297

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4811984E-05  (-0.1005835E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.11007E-04    rms(broyden)= 0.11006E-04
  rms(prec ) = 0.19763E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9955
  3.2775  1.0418  1.6672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552587
  -Hartree energ DENC   =       -27.44129454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30255308
  PAW double counting   =        23.32915410      -23.38054473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61150934
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242914 eV

  energy without entropy =       -6.77242914  energy(sigma->0) =       -6.77242914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0513: real time      0.0514
    SETDIJ:  cpu time      0.0485: real time      0.0485
     EDDAV:  cpu time      0.0314: real time      0.0314
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1313: real time      0.1313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8502553E-06  (-0.1573873E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552587
  -Hartree energ DENC   =       -27.44126377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254747
  PAW double counting   =        23.32910682      -23.38049741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61153538
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242999 eV

  energy without entropy =       -6.77242999  energy(sigma->0) =       -6.77242999


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2277     XC(G=0):  -0.3762     alpha+bet : -0.0552

 val. band max:      -10.3057676913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641485243   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1416191670
 Fermi energy:       -10.2277391632

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1641      0.00000
      3       0.3829      0.00000
      4       0.9547      0.00000
      5       0.9552      0.00000
      6       1.3484      0.00000
      7       1.3841      0.00000
      8       1.3952      0.00000
      9       1.9101      0.00000
     10       2.2854      0.00000
     11       2.2906      0.00000
     12       2.7151      0.00000
     13       2.7176      0.00000
     14       2.7496      0.00000
     15       2.8446      0.00000
     16       2.8822      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
 -2.342  -4.036   0.000   0.009  -0.000
 -4.036  -6.870   0.000   0.018  -0.000
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.001  -0.372   0.008
 -0.410   0.058   0.000   0.053  -0.001
 -0.001   0.000   0.000   0.000  -0.000
 -0.372   0.053   0.000   0.048  -0.001
  0.008  -0.001  -0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1364: real time      0.1366
    FORLOC:  cpu time      0.0119: real time      0.0119
    FORNL :  cpu time      0.0135: real time      0.0135
    STRESS:  cpu time      0.0851: real time      0.0851
    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      -2.72365    -2.73218    16.50135    -0.00115     0.05407    -0.40670
  Hartree     8.39588     8.39487    10.65050    -0.00013     0.00623    -0.04684
  E(xc)      -5.97838    -5.97847    -5.75853    -0.00001     0.00062    -0.00467
  Local     -15.52960   -15.52357   -29.12416     0.00081    -0.03801     0.28593
  n-local    -5.35718    -5.35676    -6.30419     0.00006    -0.00268     0.02014
  augment     0.27786     0.27792     0.20682     0.00001    -0.00020     0.00151
  Kinetic    20.87822    20.88137    13.78149     0.00043    -0.02006     0.15086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02711    -0.02707    -0.03697     0.00000    -0.00003     0.00022
  in kB      -0.04343    -0.04338    -0.05923     0.00000    -0.00005     0.00036
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      0.01 kB
  Total+kin.     0.137      -0.039      -0.059      -0.028      -0.001       0.007

 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
 -----------------------------------------------------------------------------------------------
   0.436E+00 -.579E-01 -.205E+02   -.543E+00 0.722E-01 0.255E+02   0.107E+00 -.143E-01 -.506E+01   -.193E-05 0.308E-06 -.396E-05
   -.436E+00 0.579E-01 0.205E+02   0.543E+00 -.722E-01 -.255E+02   -.107E+00 0.143E-01 0.506E+01   0.193E-05 -.308E-06 0.396E-05
 -----------------------------------------------------------------------------------------------
   0.280E-12 -.682E-13 0.497E-12   0.000E+00 0.000E+00 0.000E+00   -.988E-12 -.218E-11 -.531E-11   -.287E-12 0.146E-13 0.125E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99203      5.00106      5.37491         0.000076     -0.000011     -0.003272
      5.00797      4.99894      4.62509        -0.000076      0.000011      0.003272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242999 eV

  energy  without entropy=       -6.77242999  energy(sigma->0) =       -6.77242999
 d Force = 0.3290358E-06[-0.106E-05, 0.172E-05]  d Energy = 0.1229324E-05-0.900E-06
 d Force =-0.1691202E-05[ 0.951E-02,-0.951E-02]  d Ewald  =-0.1692013E-05 0.811E-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  =        -6.772430  see above
  kinetic energy EKIN   =         0.064821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  752.21 K)
  nose potential ES     =        -0.102034
  nose kinetic   EPS    =         0.038795
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770848 eV

  maximum distance moved by ions :      0.13E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.372 BETA=-1.417
    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      2.1335: real time      2.1354


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0692
    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      0.1040: real time      0.1041
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3492: real time      0.3495

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7315218E-05  (-0.7192396E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418925 magnetization 

 Broyden mixing:
  rms(total) = 0.46178E-04    rms(broyden)= 0.45323E-04
  rms(prec ) = 0.77724E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44111298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253206
  PAW double counting   =        23.32863634      -23.38002569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61166402
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242183 eV

  energy without entropy =       -6.77242183  energy(sigma->0) =       -6.77242183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0507: real time      0.0507
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3274: real time      0.3275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2069551E-05  (-0.9081210E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418911 magnetization 

 Broyden mixing:
  rms(total) = 0.20228E-04    rms(broyden)= 0.20124E-04
  rms(prec ) = 0.50105E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9050
  0.9050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44141057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257432
  PAW double counting   =        23.32919975      -23.38059090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61140897
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242390 eV

  energy without entropy =       -6.77242390  energy(sigma->0) =       -6.77242390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    SETDIJ:  cpu time      0.0479: real time      0.0480
     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      0.1019
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      0.3273: real time      0.3274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1476964E-05  (-0.7143086E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.15136E-04    rms(broyden)= 0.15129E-04
  rms(prec ) = 0.41311E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9142
  1.0322  2.7963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44135577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256468
  PAW double counting   =        23.32909054      -23.38048150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61145579
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242537 eV

  energy without entropy =       -6.77242537  energy(sigma->0) =       -6.77242537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0499: real time      0.0500
    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      0.1038: real time      0.1038
    MIXING:  cpu time      0.0985: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time      0.3267: real time      0.3268

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4212445E-05  (-0.1056940E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Broyden mixing:
  rms(total) = 0.95644E-05    rms(broyden)= 0.95635E-05
  rms(prec ) = 0.16194E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7443
  3.1984  1.0173  1.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44116297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253218
  PAW double counting   =        23.32886685      -23.38025699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162113
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242958 eV

  energy without entropy =       -6.77242958  energy(sigma->0) =       -6.77242958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0505: real time      0.0505
    SETDIJ:  cpu time      0.0486: real time      0.0486
     EDDAV:  cpu time      0.0304: real time      0.0304
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1295: real time      0.1296

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3336669E-06  (-0.3006200E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552604
  -Hartree energ DENC   =       -27.44120758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253874
  PAW double counting   =        23.32895585      -23.38034633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61158306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242992 eV

  energy without entropy =       -6.77242992  energy(sigma->0) =       -6.77242992


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2278     XC(G=0):  -0.3788     alpha+bet : -0.0552

 val. band max:      -10.3057915321   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1669719663   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1388195658
 Fermi energy:       -10.2278391364

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1670      0.00000
      3       0.3815      0.00000
      4       0.9541      0.00000
      5       0.9550      0.00000
      6       1.3556      0.00000
      7       1.3755      0.00000
      8       1.3875      0.00000
      9       1.9208      0.00000
     10       2.2672      0.00000
     11       2.2817      0.00000
     12       2.7151      0.00000
     13       2.7168      0.00000
     14       2.7466      0.00000
     15       2.8503      0.00000
     16       2.8693      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
 -2.342  -4.036  -0.000   0.009   0.000
 -4.036  -6.870  -0.000   0.018   0.000
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.009   0.018  -0.000  -0.319   0.000
  0.000   0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.001  -0.372  -0.005
 -0.410   0.058  -0.000   0.053   0.001
  0.001  -0.000   0.000  -0.000  -0.000
 -0.372   0.053  -0.000   0.048   0.001
 -0.005   0.001  -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      0.0848: real time      0.0848
    FORHAR:  cpu time      0.0118: real time      0.0118
    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      -2.72881    -2.73220    16.50654    -0.00068    -0.05022     0.25912
  Hartree     8.39527     8.39488    10.65111    -0.00008    -0.00578     0.02984
  E(xc)      -5.97843    -5.97847    -5.75846    -0.00001    -0.00058     0.00298
  Local     -15.52595   -15.52356   -29.12784     0.00048     0.03531    -0.18218
  n-local    -5.35693    -5.35676    -6.30446     0.00003     0.00249    -0.01283
  augment     0.27790     0.27792     0.20681     0.00000     0.00019    -0.00096
  Kinetic    20.88016    20.88140    13.77958     0.00025     0.01863    -0.09612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02705    -0.02704    -0.03697     0.00000     0.00003    -0.00014
  in kB      -0.04333    -0.04332    -0.05924     0.00000     0.00004    -0.00023
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =      0.03 kB
  Total+kin.     0.183      -0.038      -0.059      -0.035      -0.000       0.001

 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
 -----------------------------------------------------------------------------------------------
   -.277E+00 0.538E-01 -.205E+02   0.346E+00 -.670E-01 0.256E+02   -.685E-01 0.133E-01 -.506E+01   -.754E-07 -.145E-07 0.145E-04
   0.277E+00 -.538E-01 0.205E+02   -.346E+00 0.670E-01 -.256E+02   0.685E-01 -.133E-01 0.506E+01   0.754E-07 0.145E-07 -.145E-04
 -----------------------------------------------------------------------------------------------
   0.865E-13 -.262E-12 -.998E-12   0.000E+00 0.000E+00 0.000E+00   0.337E-11 -.567E-11 0.322E-11   -.943E-13 0.298E-12 0.885E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00508      4.99902      5.37496        -0.000061      0.000013     -0.003289
      4.99492      5.00098      4.62504         0.000061     -0.000013      0.003289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242992 eV

  energy  without entropy=       -6.77242992  energy(sigma->0) =       -6.77242992
 d Force =-0.1455609E-06[-0.199E-05, 0.169E-05]  d Energy =-0.7284704E-07-0.727E-07
 d Force =-0.1734193E-06[ 0.119E-01,-0.119E-01]  d Ewald  =-0.1735192E-06 0.999E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772430  see above
  kinetic energy EKIN   =         0.079716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  925.07 K)
  nose potential ES     =        -0.107396
  nose kinetic   EPS    =         0.029172
  ---------------------------------------------------
  total energy   ETOTAL =        -6.770938 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.321 BETA=-1.365
    WAVPRE:  cpu time      0.0844: real time      0.0844
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.1297: real time      2.1317


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0684
    SETDIJ:  cpu time      0.0488: real time      0.0490
     EDDAV:  cpu time      0.0305: real time      0.0305
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0977: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      0.3505: real time      0.3509

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4109060E-05  (-0.7867419E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418899 magnetization 

 Broyden mixing:
  rms(total) = 0.44447E-04    rms(broyden)= 0.42571E-04
  rms(prec ) = 0.61307E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552420
  -Hartree energ DENC   =       -27.44140306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257123
  PAW double counting   =        23.33034165      -23.38173371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61141221
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242548 eV

  energy without entropy =       -6.77242548  energy(sigma->0) =       -6.77242548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0506: real time      0.0506
    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
    CHARGE:  cpu time      0.1028: real time      0.1028
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3259

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1203835E-05  (-0.5551153E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Broyden mixing:
  rms(total) = 0.18372E-04    rms(broyden)= 0.18167E-04
  rms(prec ) = 0.33977E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0275
  1.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552420
  -Hartree energ DENC   =       -27.44115964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253443
  PAW double counting   =        23.32985582      -23.38124629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61162163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242668 eV

  energy without entropy =       -6.77242668  energy(sigma->0) =       -6.77242668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0497: real time      0.0498
    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      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1286: real time      0.1287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8798988E-06  (-0.5354721E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04552420
  -Hartree energ DENC   =       -27.44119382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30253904
  PAW double counting   =        23.32992389      -23.38131441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61159288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242756 eV

  energy without entropy =       -6.77242756  energy(sigma->0) =       -6.77242756


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5944       2 -41.5944
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3814     alpha+bet : -0.0552

 val. band max:      -10.3057964382   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691163291   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1366801091
 Fermi energy:       -10.2278542597

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1691      0.00000
      3       0.3802      0.00000
      4       0.9534      0.00000
      5       0.9584      0.00000
      6       1.3495      0.00000
      7       1.3782      0.00000
      8       1.3809      0.00000
      9       1.9146      0.00000
     10       2.2660      0.00000
     11       2.2746      0.00000
     12       2.7053      0.00000
     13       2.7167      0.00000
     14       2.7570      0.00000
     15       2.8471      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
 -2.342  -4.036  -0.000   0.009   0.000
 -4.036  -6.870  -0.000   0.018   0.001
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.009   0.018  -0.000  -0.319   0.001
  0.000   0.001  -0.000   0.001  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.003  -0.372  -0.019
 -0.410   0.058  -0.000   0.053   0.003
  0.003  -0.000   0.000  -0.000  -0.000
 -0.372   0.053  -0.000   0.048   0.002
 -0.019   0.003  -0.000   0.002   0.000


------------------------ 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      0.0132
    STRESS:  cpu time      0.0838: real time      0.0838
    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      -2.68068    -2.73091    16.45711    -0.00855    -0.16479     0.99075
  Hartree     8.40092     8.39503    10.64532    -0.00098    -0.01898     0.11411
  E(xc)      -5.97788    -5.97845    -5.75903    -0.00010    -0.00189     0.01138
  Local     -15.55998   -15.52447   -29.09289     0.00601     0.11586    -0.69654
  n-local    -5.35930    -5.35683    -6.30202     0.00042     0.00816    -0.04905
  augment     0.27765     0.27789     0.20697     0.00004     0.00061    -0.00368
  Kinetic    20.86240    20.88093    13.79782     0.00317     0.06113    -0.36752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02714    -0.02706    -0.03698     0.00001     0.00009    -0.00056
  in kB      -0.04348    -0.04336    -0.05925     0.00001     0.00015    -0.00090
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.09 kB
  total pressure  =      0.04 kB
  Total+kin.     0.230      -0.037      -0.059      -0.043       0.002      -0.010

 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
 -----------------------------------------------------------------------------------------------
   -.106E+01 0.177E+00 -.205E+02   0.132E+01 -.220E+00 0.255E+02   -.262E+00 0.436E-01 -.505E+01   0.808E-05 -.135E-05 0.196E-04
   0.106E+01 -.177E+00 0.205E+02   -.132E+01 0.220E+00 -.255E+02   0.262E+00 -.436E-01 0.505E+01   -.808E-05 0.135E-05 -.196E-04
 -----------------------------------------------------------------------------------------------
   0.152E-12 -.300E-12 -.195E-11   0.000E+00 0.000E+00 0.000E+00   0.114E-11 -.117E-11 -.977E-13   -.217E-12 0.304E-12 0.138E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01943      4.99677      5.37448        -0.000166      0.000034     -0.003281
      4.98057      5.00323      4.62552         0.000166     -0.000034      0.003281
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242756 eV

  energy  without entropy=       -6.77242756  energy(sigma->0) =       -6.77242756
 d Force =-0.2003104E-06[-0.175E-05, 0.135E-05]  d Energy =-0.2358993E-05 0.216E-05
 d Force = 0.1835522E-05[ 0.144E-01,-0.144E-01]  d Ewald  = 0.1836846E-05-0.132E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772428  see above
  kinetic energy EKIN   =         0.094704
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1098.99 K)
  nose potential ES     =        -0.111869
  nose kinetic   EPS    =         0.018485
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771107 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.255 BETA=-1.296
    WAVPRE:  cpu time      0.0836: real time      0.0836
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0097: real time      0.0097
     LOOP+:  cpu time      1.4679: real time      1.4698


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0679
    SETDIJ:  cpu time      0.0482: real time      0.0482
     EDDAV:  cpu time      0.0305: real time      0.0306
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0974: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      0.3480: real time      0.3481

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2260712E-05  (-0.7436255E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418903 magnetization 

 Broyden mixing:
  rms(total) = 0.25546E-04    rms(broyden)= 0.19083E-04
  rms(prec ) = 0.27597E-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  =        11.04551988
  -Hartree energ DENC   =       -27.44123896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30254574
  PAW double counting   =        23.33274697      -23.38413702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61155198
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242894 eV

  energy without entropy =       -6.77242894  energy(sigma->0) =       -6.77242894


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0511: real time      0.0512
    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
    --------------------------------------------
      LOOP:  cpu time      0.1261: real time      0.1262

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3140755E-06  (-0.1975945E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0418903 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.04551988
  -Hartree energ DENC   =       -27.44112472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252850
  PAW double counting   =        23.33258903      -23.38397860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.61164978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242925 eV

  energy without entropy =       -6.77242925  energy(sigma->0) =       -6.77242925


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5945       2 -41.5945
 
 
 
 E-fermi : -10.2279     XC(G=0):  -0.3815     alpha+bet : -0.0552

 val. band max:      -10.3058248886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694176862   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1364072023
 Fermi energy:       -10.2278670799

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3058      2.00000
      2      -0.1694      0.00000
      3       0.3804      0.00000
      4       0.9528      0.00000
      5       0.9554      0.00000
      6       1.3480      0.00000
      7       1.3765      0.00000
      8       1.3868      0.00000
      9       1.9122      0.00000
     10       2.2674      0.00000
     11       2.2766      0.00000
     12       2.7050      0.00000
     13       2.7137      0.00000
     14       2.7527      0.00000
     15       2.8503      0.00000
     16       2.8701      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
 -2.342  -4.036  -0.000   0.009   0.001
 -4.036  -6.870  -0.000   0.018   0.002
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.009   0.018  -0.000  -0.319   0.002
  0.001   0.002  -0.000   0.002  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.006  -0.371  -0.035
 -0.410   0.058  -0.001   0.052   0.005
  0.006  -0.001   0.000  -0.001  -0.000
 -0.371   0.052  -0.001   0.047   0.004
 -0.035   0.005  -0.000   0.004   0.000


------------------------ 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      0.0132: real time      0.0132
    STRESS:  cpu time      0.0836: real time      0.0836
    FORHAR:  cpu time      0.0117: real time      0.0117
    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      -2.56571    -2.72796    16.33919    -0.02687    -0.28740     1.77393
  Hartree     8.41440     8.39538    10.63149    -0.00309    -0.03310     0.20429
  E(xc)      -5.97655    -5.97840    -5.76036    -0.00031    -0.00330     0.02038
  Local     -15.64129   -15.52656   -29.00951     0.01889     0.20206    -1.24714
  n-local    -5.36497    -5.35697    -6.29621     0.00133     0.01423    -0.08783
  augment     0.27722     0.27787     0.20739     0.00010     0.00107    -0.00660
  Kinetic    20.81996    20.87984    13.84136     0.00996     0.10661    -0.65799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02705    -0.03689     0.00001     0.00015    -0.00095
  in kB      -0.04358    -0.04334    -0.05911     0.00001     0.00025    -0.00152
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =      0.06 kB
  Total+kin.     0.274      -0.036      -0.057      -0.050       0.004      -0.025

 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
 -----------------------------------------------------------------------------------------------
   -.191E+01 0.309E+00 -.204E+02   0.238E+01 -.385E+00 0.254E+02   -.471E+00 0.763E-01 -.504E+01   0.662E-05 -.111E-05 0.362E-04
   0.191E+01 -.309E+00 0.204E+02   -.238E+01 0.385E+00 -.254E+02   0.471E+00 -.763E-01 0.504E+01   -.662E-05 0.111E-05 -.362E-04
 -----------------------------------------------------------------------------------------------
   0.102E-11 0.345E-12 0.303E-11   0.000E+00 0.000E+00 0.000E+00   0.233E-12 -.206E-11 0.370E-11   -.112E-11 0.716E-12 -.244E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03490      4.99435      5.37333        -0.000235      0.000058     -0.003242
      4.96510      5.00565      4.62667         0.000235     -0.000058      0.003242
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77242925 eV

  energy  without entropy=       -6.77242925  energy(sigma->0) =       -6.77242925
 d Force = 0.1096346E-05[-0.736E-07, 0.227E-05]  d Energy = 0.1694888E-05-0.599E-06
 d Force = 0.4314670E-05[ 0.168E-01,-0.168E-01]  d Ewald  = 0.4318278E-05-0.361E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.772429  see above
  kinetic energy EKIN   =         0.107677
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1249.53 K)
  nose potential ES     =        -0.115207
  nose kinetic   EPS    =         0.008635
  ---------------------------------------------------
  total energy   ETOTAL =        -6.771324 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:    -0.943 mean value of <T> :   292.141
 mean temperature <T/S>/<1/S>  :    22.661

 Prediction of Wavefunctions ALPHA= 2.176 BETA=-1.213
    WAVPRE:  cpu time      0.0842: real time      0.0853
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.0095: real time      0.0096
    POTLOK:  cpu time      0.1377: real time      0.1379
    EDDIAG:  cpu time      0.0115: real time      0.0115
     LOOP+:  cpu time      1.2844: real time      1.2867
    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):      296.493
                            User time (sec):      267.761
                          System time (sec):       28.732
                         Elapsed time (sec):      296.909
  
                   Maximum memory used (kb):     2089612.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13358024
                          Major page faults:            0
                 Voluntary context switches:        12616
